2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid

C93H125F3N26O26S2 — CID 176591116

About 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (PubChem CID 176591116) has the molecular formula C93H125F3N26O26S2 and a molecular weight of 2144.31 g/mol. Its IUPAC name is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• PubChem CID: 176591116
• Molecular Formula: C93H125F3N26O26S2
• Molecular Weight: 2144.31 g/mol
• Exact Mass: 2142.87
• IUPAC Name: 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ncccc23)C(=O)N2C[C@H](F)C[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](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C93H125F3N26O26S2/c1-4-5-10-61(108-92(147)79(48(2)123)117-88(143)63(106-49(3)124)29-52-37-103-59-17-16-54(95)31-58(52)59)82(137)115-69-45-149-150-46-70(116-87(142)67(36-75(128)129)113-84(139)64(33-56-39-100-47-105-56)110-83(138)62(28-50-12-14-53(94)15-13-50)109-85(140)65(34-72(97)125)111-86(141)66(35-73(98)126)112-89(69)144)90(145)114-68(30-51-38-104-81-57(51)9-8-19-102-81)93(148)122-40-55(96)32-71(122)91(146)107-60(80(99)136)11-6-7-18-101-74(127)41-118-20-22-119(42-76(130)131)24-26-121(44-78(134)135)27-25-120(23-21-118)43-77(132)133/h8-9,12-17,19,31,37-39,47-48,55,60-71,79,103,123H,4-7,10-11,18,20-30,32-36,40-46H2,1-3H3,(H2,97,125)(H2,98,126)(H2,99,136)(H,100,105)(H,101,127)(H,102,104)(H,106,124)(H,107,146)(H,108,147)(H,109,140)(H,110,138)(H,111,141)(H,112,144)(H,113,139)(H,114,145)(H,115,137)(H,116,142)(H,117,143)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t48-,55-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,79+/m1/s1
• InChIKey: QEPMGJPMYVERMY-VUKLSMJZSA-N
• XLogP: -6.47
• TPSA: 783.42 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2144.31
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	30

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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (CID 176591116) is 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid is CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ncccc23)C(=O)N2C[C@H](F)C[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](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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 QEPMGJPMYVERMY-VUKLSMJZSA-N. The full InChI is InChI=1S/C93H125F3N26O26S2/c1-4-5-10-61(108-92(147)79(48(2)123)117-88(143)63(106-49(3)124)29-52-37-103-59-17-16-54(95)31-58(52)59)82(137)115-69-45-149-150-46-70(116-87(142)67(36-75(128)129)113-84(139)64(33-56-39-100-47-105-56)110-83(138)62(28-50-12-14-53(94)15-13-50)109-85(140)65(34-72(97)125)111-86(141)66(35-73(98)126)112-89(69)144)90(145)114-68(30-51-38-104-81-57(51)9-8-19-102-81)93(148)122-40-55(96)32-71(122)91(146)107-60(80(99)136)11-6-7-18-101-74(127)41-118-20-22-119(42-76(130)131)24-26-121(44-78(134)135)27-25-120(23-21-118)43-77(132)133/h8-9,12-17,19,31,37-39,47-48,55,60-71,79,103,123H,4-7,10-11,18,20-30,32-36,40-46H2,1-3H3,(H2,97,125)(H2,98,126)(H2,99,136)(H,100,105)(H,101,127)(H,102,104)(H,106,124)(H,107,146)(H,108,147)(H,109,140)(H,110,138)(H,111,141)(H,112,144)(H,113,139)(H,114,145)(H,115,137)(H,116,142)(H,117,143)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t48-,55-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,79+/m1/s1.

What are the key properties of 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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 2144.31 g/mol, XLogP of -6.47, 44 rotatable bonds, 24 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S,4R)-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]-4-fluoropyrrolidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-13-[(4-fluorophenyl)methyl]-10-(1H-imidazol-5-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 176591116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).