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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid

C96H127FN26O26S2 — CID 176591220

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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (PubChem CID 176591220) has the molecular formula C96H127FN26O26S2 and a molecular weight of 2144.36 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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
• PubChem CID: 176591220
• Molecular Formula: C96H127FN26O26S2
• Molecular Weight: 2144.36 g/mol
• Exact Mass: 2142.88
• 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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)N2CC[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](Cc2cccc3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C96H127FN26O26S2/c1-4-5-17-64(109-95(148)82(51(2)124)118-91(144)65(107-52(3)125)34-56-41-104-62-20-19-57(97)36-61(56)62)85(138)116-72-48-150-151-49-73(117-90(143)70(40-78(129)130)114-87(140)67(37-58-43-101-50-106-58)111-86(139)66(33-54-14-10-13-53-12-6-7-15-59(53)54)110-88(141)68(38-75(98)126)112-89(142)69(39-76(99)127)113-92(72)145)93(146)115-71(35-55-42-105-84-60(55)16-11-23-103-84)96(149)123-24-21-74(123)94(147)108-63(83(100)137)18-8-9-22-102-77(128)44-119-25-27-120(45-79(131)132)29-31-122(47-81(135)136)32-30-121(28-26-119)46-80(133)134/h6-7,10-16,19-20,23,36,41-43,50-51,63-74,82,104,124H,4-5,8-9,17-18,21-22,24-35,37-40,44-49H2,1-3H3,(H2,98,126)(H2,99,127)(H2,100,137)(H,101,106)(H,102,128)(H,103,105)(H,107,125)(H,108,147)(H,109,148)(H,110,141)(H,111,139)(H,112,142)(H,113,145)(H,114,140)(H,115,146)(H,116,138)(H,117,143)(H,118,144)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t51-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,82+/m1/s1
• InChIKey: IEWHPUZGALFOAE-JGQPMFIOSA-N
• XLogP: -5.79
• TPSA: 783.42 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2144.36
LogP ≤ 5	-5.79
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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid (CID 176591220) 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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)N2CC[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](Cc2cccc3ccccc23)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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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 IEWHPUZGALFOAE-JGQPMFIOSA-N. The full InChI is InChI=1S/C96H127FN26O26S2/c1-4-5-17-64(109-95(148)82(51(2)124)118-91(144)65(107-52(3)125)34-56-41-104-62-20-19-57(97)36-61(56)62)85(138)116-72-48-150-151-49-73(117-90(143)70(40-78(129)130)114-87(140)67(37-58-43-101-50-106-58)111-86(139)66(33-54-14-10-13-53-12-6-7-15-59(53)54)110-88(141)68(38-75(98)126)112-89(142)69(39-76(99)127)113-92(72)145)93(146)115-71(35-55-42-105-84-60(55)16-11-23-103-84)96(149)123-24-21-74(123)94(147)108-63(83(100)137)18-8-9-22-102-77(128)44-119-25-27-120(45-79(131)132)29-31-122(47-81(135)136)32-30-121(28-26-119)46-80(133)134/h6-7,10-16,19-20,23,36,41-43,50-51,63-74,82,104,124H,4-5,8-9,17-18,21-22,24-35,37-40,44-49H2,1-3H3,(H2,98,126)(H2,99,127)(H2,100,137)(H,101,106)(H,102,128)(H,103,105)(H,107,125)(H,108,147)(H,109,148)(H,110,141)(H,111,139)(H,112,142)(H,113,145)(H,114,140)(H,115,146)(H,116,138)(H,117,143)(H,118,144)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t51-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,82+/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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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 2144.36 g/mol, XLogP of -5.79, 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)-2-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]carbamoyl]azetidin-1-yl]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-1-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 176591220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).