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

C100H130N26O26S2 — CID 176591270

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

2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (PubChem CID 176591270) has the molecular formula C100H130N26O26S2 and a molecular weight of 2176.43 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• PubChem CID: 176591270
• Molecular Formula: C100H130N26O26S2
• Molecular Weight: 2176.43 g/mol
• Exact Mass: 2174.91
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CC(=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](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)Cc1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C100H130N26O26S2/c1-55(127)88(121-95(147)70(110-56(2)128)36-58-44-106-66-20-9-6-17-63(58)66)99(151)111-61(35-57-15-4-3-5-16-57)40-82(131)112-77-52-153-154-53-78(120-94(146)75(43-84(133)134)118-91(143)72(39-62-47-104-54-109-62)115-90(142)71(37-59-45-107-67-21-10-7-18-64(59)67)114-92(144)73(41-80(101)129)116-93(145)74(42-81(102)130)117-96(77)148)97(149)119-76(38-60-46-108-68-22-11-8-19-65(60)68)100(152)126-26-14-24-79(126)98(150)113-69(89(103)141)23-12-13-25-105-83(132)48-122-27-29-123(49-85(135)136)31-33-125(51-87(139)140)34-32-124(30-28-122)50-86(137)138/h3-11,15-22,44-47,54-55,61,69-79,88,106-108,127H,12-14,23-43,48-53H2,1-2H3,(H2,101,129)(H2,102,130)(H2,103,141)(H,104,109)(H,105,132)(H,110,128)(H,111,151)(H,112,131)(H,113,150)(H,114,144)(H,115,142)(H,116,145)(H,117,148)(H,118,143)(H,119,149)(H,120,146)(H,121,147)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t55-,61+,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,88+/m1/s1
• InChIKey: SQOFKINJIOXJSU-BADXOPHKSA-N
• XLogP: -5.17
• TPSA: 786.32 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.43
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

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 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (CID 176591270) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid.

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

The canonical SMILES for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CC(=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](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)Cc1ccccc1)[C@@H](C)O.

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

The InChIKey is SQOFKINJIOXJSU-BADXOPHKSA-N. The full InChI is InChI=1S/C100H130N26O26S2/c1-55(127)88(121-95(147)70(110-56(2)128)36-58-44-106-66-20-9-6-17-63(58)66)99(151)111-61(35-57-15-4-3-5-16-57)40-82(131)112-77-52-153-154-53-78(120-94(146)75(43-84(133)134)118-91(143)72(39-62-47-104-54-109-62)115-90(142)71(37-59-45-107-67-21-10-7-18-64(59)67)114-92(144)73(41-80(101)129)116-93(145)74(42-81(102)130)117-96(77)148)97(149)119-76(38-60-46-108-68-22-11-8-19-65(60)68)100(152)126-26-14-24-79(126)98(150)113-69(89(103)141)23-12-13-25-105-83(132)48-122-27-29-123(49-85(135)136)31-33-125(51-87(139)140)34-32-124(30-28-122)50-86(137)138/h3-11,15-22,44-47,54-55,61,69-79,88,106-108,127H,12-14,23-43,48-53H2,1-2H3,(H2,101,129)(H2,102,130)(H2,103,141)(H,104,109)(H,105,132)(H,110,128)(H,111,151)(H,112,131)(H,113,150)(H,114,144)(H,115,142)(H,116,145)(H,117,148)(H,118,143)(H,119,149)(H,120,146)(H,121,147)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t55-,61+,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,88+/m1/s1.

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

2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid has a molecular weight of 2176.43 g/mol, XLogP of -5.17, 44 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(3S)-3-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-phenylbutanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is sourced from PubChem (CID 176591270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).