(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid

C99H162N28O37S — CID 56647718

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid (PubChem CID 56647718) has the molecular formula C99H162N28O37S and a molecular weight of 2368.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 56647718
• Molecular Formula: C99H162N28O37S
• Molecular Weight: 2368.61 g/mol
• Exact Mass: 2367.14
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C99H162N28O37S/c1-49(2)40-65(124-87(151)58(17-13-38-108-99(106)164)117-96(160)70(48-128)127-85(149)56(15-9-11-36-101)112-73(132)45-110-83(147)59(23-29-72(104)131)113-74(133)46-109-82(146)55(14-8-10-35-100)115-92(156)66(41-50(3)4)123-81(145)54(102)22-28-71(103)130)84(148)111-47-75(134)114-69(44-80(143)144)95(159)125-67(42-51(5)6)93(157)126-68(43-52-18-20-53(129)21-19-52)94(158)120-62(26-32-78(139)140)89(153)118-60(24-30-76(135)136)88(152)119-61(25-31-77(137)138)90(154)121-63(34-39-165-7)91(155)116-57(16-12-37-107-98(105)163)86(150)122-64(97(161)162)27-33-79(141)142/h18-21,49-51,54-70,128-129H,8-17,22-48,100-102H2,1-7H3,(H2,103,130)(H2,104,131)(H,109,146)(H,110,147)(H,111,148)(H,112,132)(H,113,133)(H,114,134)(H,115,156)(H,116,155)(H,117,160)(H,118,153)(H,119,152)(H,120,158)(H,121,154)(H,122,150)(H,123,145)(H,124,151)(H,125,159)(H,126,157)(H,127,149)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,161,162)(H3,105,107,163)(H3,106,108,164)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: ZHUGDMPGPSQBQZ-IXQHNDDQSA-N
• XLogP: -11.04
• TPSA: 1091.64 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 35
• Rotatable Bonds: 87
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.61
LogP ≤ 5	-11.04
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid (CID 56647718) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid is CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

The InChIKey is ZHUGDMPGPSQBQZ-IXQHNDDQSA-N. The full InChI is InChI=1S/C99H162N28O37S/c1-49(2)40-65(124-87(151)58(17-13-38-108-99(106)164)117-96(160)70(48-128)127-85(149)56(15-9-11-36-101)112-73(132)45-110-83(147)59(23-29-72(104)131)113-74(133)46-109-82(146)55(14-8-10-35-100)115-92(156)66(41-50(3)4)123-81(145)54(102)22-28-71(103)130)84(148)111-47-75(134)114-69(44-80(143)144)95(159)125-67(42-51(5)6)93(157)126-68(43-52-18-20-53(129)21-19-52)94(158)120-62(26-32-78(139)140)89(153)118-60(24-30-76(135)136)88(152)119-61(25-31-77(137)138)90(154)121-63(34-39-165-7)91(155)116-57(16-12-37-107-98(105)163)86(150)122-64(97(161)162)27-33-79(141)142/h18-21,49-51,54-70,128-129H,8-17,22-48,100-102H2,1-7H3,(H2,103,130)(H2,104,131)(H,109,146)(H,110,147)(H,111,148)(H,112,132)(H,113,133)(H,114,134)(H,115,156)(H,116,155)(H,117,160)(H,118,153)(H,119,152)(H,120,158)(H,121,154)(H,122,150)(H,123,145)(H,124,151)(H,125,159)(H,126,157)(H,127,149)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,161,162)(H3,105,107,163)(H3,106,108,164)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 2368.61 g/mol, XLogP of -11.04, 87 rotatable bonds, 36 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 56647718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).