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)-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]-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

C96H129FN26O26S2 — CID 176591217

About 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)-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]-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-[[(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)-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]-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 176591217) has the molecular formula C96H129FN26O26S2 and a molecular weight of 2146.38 g/mol. Its IUPAC name is 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)-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]-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-[[(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)-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]-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: 176591217
• Molecular Formula: C96H129FN26O26S2
• Molecular Weight: 2146.38 g/mol
• Exact Mass: 2144.90
• IUPAC Name: 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)-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]-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[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)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](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
• InChI: InChI=1S/C96H129FN26O26S2/c1-5-50(2)82(117-95(148)83(51(3)124)118-90(143)65(107-52(4)125)30-53-38-103-61-17-9-6-14-58(53)61)94(147)116-73-48-151-150-47-72(115-89(142)70(37-78(129)130)113-86(139)67(34-57-41-101-49-106-57)110-85(138)66(31-54-39-104-62-18-10-7-15-59(54)62)109-87(140)68(35-75(98)126)111-88(141)69(36-76(99)127)112-91(73)144)92(145)114-71(32-55-40-105-63-19-11-8-16-60(55)63)96(149)123-42-56(97)33-74(123)93(146)108-64(84(100)137)20-12-13-21-102-77(128)43-119-22-24-120(44-79(131)132)26-28-122(46-81(135)136)29-27-121(25-23-119)45-80(133)134/h6-11,14-19,38-41,49-51,56,64-74,82-83,103-105,124H,5,12-13,20-37,42-48H2,1-4H3,(H2,98,126)(H2,99,127)(H2,100,137)(H,101,106)(H,102,128)(H,107,125)(H,108,146)(H,109,140)(H,110,138)(H,111,141)(H,112,144)(H,113,139)(H,114,145)(H,115,142)(H,116,147)(H,117,148)(H,118,143)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t50-,51+,56+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-/m0/s1
• InChIKey: NAUUKFPUKJJWPV-FTEWVYDSSA-N
• XLogP: -5.80
• TPSA: 786.32 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2146.38
LogP ≤ 5	-5.80
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-[[(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)-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]-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-[[(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)-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]-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 176591217) is 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)-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]-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-[[(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)-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]-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-[[(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)-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]-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[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)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](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.

What is the InChIKey of 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)-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]-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 NAUUKFPUKJJWPV-FTEWVYDSSA-N. The full InChI is InChI=1S/C96H129FN26O26S2/c1-5-50(2)82(117-95(148)83(51(3)124)118-90(143)65(107-52(4)125)30-53-38-103-61-17-9-6-14-58(53)61)94(147)116-73-48-151-150-47-72(115-89(142)70(37-78(129)130)113-86(139)67(34-57-41-101-49-106-57)110-85(138)66(31-54-39-104-62-18-10-7-15-59(54)62)109-87(140)68(35-75(98)126)111-88(141)69(36-76(99)127)112-91(73)144)92(145)114-71(32-55-40-105-63-19-11-8-16-60(55)63)96(149)123-42-56(97)33-74(123)93(146)108-64(84(100)137)20-12-13-21-102-77(128)43-119-22-24-120(44-79(131)132)26-28-122(46-81(135)136)29-27-121(25-23-119)45-80(133)134/h6-11,14-19,38-41,49-51,56,64-74,82-83,103-105,124H,5,12-13,20-37,42-48H2,1-4H3,(H2,98,126)(H2,99,127)(H2,100,137)(H,101,106)(H,102,128)(H,107,125)(H,108,146)(H,109,140)(H,110,138)(H,111,141)(H,112,144)(H,113,139)(H,114,145)(H,115,142)(H,116,147)(H,117,148)(H,118,143)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t50-,51+,56+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-/m0/s1.

What are the key properties of 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)-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]-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-[[(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)-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]-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 2146.38 g/mol, XLogP of -5.80, 43 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-[[(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)-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]-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 176591217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).