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-[[(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]-4-fluoropyrrolidin-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

C97H128F2N26O26S2 — CID 176591071

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-[[(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]-4-fluoropyrrolidin-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,4R)-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]-4-fluoropyrrolidin-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 176591071) has the molecular formula C97H128F2N26O26S2 and a molecular weight of 2176.38 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-[[(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]-4-fluoropyrrolidin-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,4R)-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]-4-fluoropyrrolidin-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: 176591071
• Molecular Formula: C97H128F2N26O26S2
• Molecular Weight: 2176.38 g/mol
• Exact Mass: 2174.89
• 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-[[(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]-4-fluoropyrrolidin-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)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](Cc2cccc3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C97H128F2N26O26S2/c1-4-5-17-65(111-96(150)83(51(2)126)120-92(146)66(109-52(3)127)32-56-40-106-63-20-19-57(98)34-62(56)63)86(140)118-73-48-152-153-49-74(119-91(145)71(39-79(131)132)116-88(142)68(36-59-42-103-50-108-59)113-87(141)67(31-54-14-10-13-53-12-6-7-15-60(53)54)112-89(143)69(37-76(100)128)114-90(144)70(38-77(101)129)115-93(73)147)94(148)117-72(33-55-41-107-85-61(55)16-11-22-105-85)97(151)125-43-58(99)35-75(125)95(149)110-64(84(102)139)18-8-9-21-104-78(130)44-121-23-25-122(45-80(133)134)27-29-124(47-82(137)138)30-28-123(26-24-121)46-81(135)136/h6-7,10-16,19-20,22,34,40-42,50-51,58,64-75,83,106,126H,4-5,8-9,17-18,21,23-33,35-39,43-49H2,1-3H3,(H2,100,128)(H2,101,129)(H2,102,139)(H,103,108)(H,104,130)(H,105,107)(H,109,127)(H,110,149)(H,111,150)(H,112,143)(H,113,141)(H,114,144)(H,115,147)(H,116,142)(H,117,148)(H,118,140)(H,119,145)(H,120,146)(H,131,132)(H,133,134)(H,135,136)(H,137,138)/t51-,58-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,83+/m1/s1
• InChIKey: MFWXINBNJLSDIW-CQZIWVTGSA-N
• XLogP: -5.45
• TPSA: 783.42 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.38
LogP ≤ 5	-5.45
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-[[(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]-4-fluoropyrrolidin-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,4R)-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]-4-fluoropyrrolidin-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 176591071) 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-[[(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]-4-fluoropyrrolidin-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,4R)-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]-4-fluoropyrrolidin-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,4R)-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]-4-fluoropyrrolidin-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)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](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,4R)-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]-4-fluoropyrrolidin-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 MFWXINBNJLSDIW-CQZIWVTGSA-N. The full InChI is InChI=1S/C97H128F2N26O26S2/c1-4-5-17-65(111-96(150)83(51(2)126)120-92(146)66(109-52(3)127)32-56-40-106-63-20-19-57(98)34-62(56)63)86(140)118-73-48-152-153-49-74(119-91(145)71(39-79(131)132)116-88(142)68(36-59-42-103-50-108-59)113-87(141)67(31-54-14-10-13-53-12-6-7-15-60(53)54)112-89(143)69(37-76(100)128)114-90(144)70(38-77(101)129)115-93(73)147)94(148)117-72(33-55-41-107-85-61(55)16-11-22-105-85)97(151)125-43-58(99)35-75(125)95(149)110-64(84(102)139)18-8-9-21-104-78(130)44-121-23-25-122(45-80(133)134)27-29-124(47-82(137)138)30-28-123(26-24-121)46-81(135)136/h6-7,10-16,19-20,22,34,40-42,50-51,58,64-75,83,106,126H,4-5,8-9,17-18,21,23-33,35-39,43-49H2,1-3H3,(H2,100,128)(H2,101,129)(H2,102,139)(H,103,108)(H,104,130)(H,105,107)(H,109,127)(H,110,149)(H,111,150)(H,112,143)(H,113,141)(H,114,144)(H,115,147)(H,116,142)(H,117,148)(H,118,140)(H,119,145)(H,120,146)(H,131,132)(H,133,134)(H,135,136)(H,137,138)/t51-,58-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,83+/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-[[(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]-4-fluoropyrrolidin-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,4R)-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]-4-fluoropyrrolidin-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 2176.38 g/mol, XLogP of -5.45, 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-[[(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]-4-fluoropyrrolidin-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 176591071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).