(2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid

C103H138N26O29S2 — CID 176591151

About (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 176591151) has the molecular formula C103H138N26O29S2 and a molecular weight of 2268.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 176591151
• Molecular Formula: C103H138N26O29S2
• Molecular Weight: 2268.52 g/mol
• Exact Mass: 2266.96
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N[C@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C103H138N26O29S2/c1-5-55(2)88(123-101(155)89(56(3)130)124-96(150)71(112-57(4)131)39-61-45-109-66-19-10-8-17-64(61)66)100(154)122-78-53-160-159-52-77(121-95(149)75(44-84(136)137)119-92(146)72(41-63-47-107-54-111-63)116-91(145)70(38-58-23-24-59-15-6-7-16-60(59)37-58)115-93(147)73(42-80(104)132)117-94(148)74(43-81(105)133)118-97(78)151)98(152)120-76(40-62-46-110-67-20-11-9-18-65(62)67)102(156)129-28-14-22-79(129)99(153)114-69(103(157)158)25-26-82(134)113-68(90(106)144)21-12-13-27-108-83(135)48-125-29-31-126(49-85(138)139)33-35-128(51-87(142)143)36-34-127(32-30-125)50-86(140)141/h6-11,15-20,23-24,37,45-47,54-56,68-79,88-89,109-110,130H,5,12-14,21-22,25-36,38-44,48-53H2,1-4H3,(H2,104,132)(H2,105,133)(H2,106,144)(H,107,111)(H,108,135)(H,112,131)(H,113,134)(H,114,153)(H,115,147)(H,116,145)(H,117,148)(H,118,151)(H,119,146)(H,120,152)(H,121,149)(H,122,154)(H,123,155)(H,124,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)/t55-,56+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-,89-/m0/s1
• InChIKey: RNWLSYYVEGIMJZ-XNBUPOOQSA-N
• XLogP: -5.73
• TPSA: 836.93 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.52
LogP ≤ 5	-5.73
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid (CID 176591151) is (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N[C@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RNWLSYYVEGIMJZ-XNBUPOOQSA-N. The full InChI is InChI=1S/C103H138N26O29S2/c1-5-55(2)88(123-101(155)89(56(3)130)124-96(150)71(112-57(4)131)39-61-45-109-66-19-10-8-17-64(61)66)100(154)122-78-53-160-159-52-77(121-95(149)75(44-84(136)137)119-92(146)72(41-63-47-107-54-111-63)116-91(145)70(38-58-23-24-59-15-6-7-16-60(59)37-58)115-93(147)73(42-80(104)132)117-94(148)74(43-81(105)133)118-97(78)151)98(152)120-76(40-62-46-110-67-20-11-9-18-65(62)67)102(156)129-28-14-22-79(129)99(153)114-69(103(157)158)25-26-82(134)113-68(90(106)144)21-12-13-27-108-83(135)48-125-29-31-126(49-85(138)139)33-35-128(51-87(142)143)36-34-127(32-30-125)50-86(140)141/h6-11,15-20,23-24,37,45-47,54-56,68-79,88-89,109-110,130H,5,12-14,21-22,25-36,38-44,48-53H2,1-4H3,(H2,104,132)(H2,105,133)(H2,106,144)(H,107,111)(H,108,135)(H,112,131)(H,113,134)(H,114,153)(H,115,147)(H,116,145)(H,117,148)(H,118,151)(H,119,146)(H,120,152)(H,121,149)(H,122,154)(H,123,155)(H,124,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)/t55-,56+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-,89-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2268.52 g/mol, XLogP of -5.73, 48 rotatable bonds, 26 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 176591151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).