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Fragment 176-191

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Concentration: 2 mg per vial

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Molecular Formula

C₇₈H₁₂₃N₂₃O₂₂S₂

Molecular Weight

1799.1

Monoisotopic Mass

1797.86544499

Polar Area

Complexity

XLogP

Heavy Atom Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Physical Appearance

Fine White Lyophilized Powder

Stability

Lyophilized protein is to be stored at -20°C. It is recommended to aliquot the reconstituted (dissolved) protein into several discrete vials in order to avoid repeated freezing and thawing. Reconstituted protein can be stored at 4°C

PubChem LCSS

Fragment 176-191 Laboratory Chemical Safety Summary

16131230

66004-57-7

InChI

InChI=1S/C78H123N23O22S2/c1-9-42(8)62(101-69(114)49(23-17-29-88-78(85)86)92-70(115)51(30-39(2)3)95-64(109)46(80)31-43-18-12-10-13-19-43)74(119)100-61(41(6)7)76(121)122-58(106)27-25-50(66(111)90-34-59(107)123-75(120)52(32-44-20-14-11-15-21-44)91-57(105)33-89-67(112)54(37-124)97-65(110)47(81)35-102)94-73(118)60(40(4)5)99-71(116)53(36-103)96-68(113)48(22-16-28-87-77(83)84)93-72(117)55(38-125)98-63(108)45(79)24-26-56(82)104/h10-15, 18-21, 38-42, 45-55, 60-62, 102-103, 124H, 9, 16-17, 22-37, 79-81H2, 1-8H3, (H2, 82, 104)(H, 89, 112)(H, 90, 111)(H, 91, 105)(H, 92, 115)(H, 93, 117)(H, 94, 118)(H, 95, 109)(H, 96, 113)(H, 97, 110)(H, 98, 108)(H, 99, 116)(H, 100, 119)(H, 101, 114)(H4, 83, 84, 87)(H4, 85, 86, 88)/t42-, 45-, 46-, 47-, 48-, 49-, 50-, 51-, 52-, 53-, 54-, 55-, 60-, 61-, 62-/m0/s1

InChIKey

LSTCHEVTSMJOCE-YWWHUHEESA-N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC(=O)CC[C@@H](C(=O)NCC(=O)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C=S)NC(=O)[C@H](CCC(=O)N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N

Canonical SMILES

CCC(C)C(C(=O)NC(C(C)C)C(=O)OC(=O)CCC(C(=O)NCC(=O)OC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CS)NC(=O)C(CO)N)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(C=S)NC(=O)C(CCC(=O)N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N

IUPAC Name

[(2S)-2-[[(2S, 3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl] (4S)-5-[[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]oxy-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2, 5-diamino-5-oxopentanoyl]amino]-3-sulfanylidenepropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate

Fragment 176-191

Properties

Identifiers

2D Structure