(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C99H150N28O24S2 — CID 89367946

About (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 89367946) has the molecular formula C99H150N28O24S2 and a molecular weight of 2180.59 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 89367946
• Molecular Formula: C99H150N28O24S2
• Molecular Weight: 2180.59 g/mol
• Exact Mass: 2179.08
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(C)=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CNC(=O)CN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C99H150N28O24S2/c1-62(128)111-71-38-48-152-153-60-77(120-92(143)73(50-64-53-108-67-30-19-18-29-66(64)67)116-89(140)70(33-24-41-107-99(102)103)113-91(142)72(49-63-27-14-13-15-28-63)115-93(144)74(117-90(71)141)51-65-54-104-61-110-65)97(148)127-44-26-35-79(127)98(149)126-43-25-34-78(126)96(147)114-69(32-20-22-39-100)88(139)118-75(52-84(132)133)94(145)119-76(55-109-82(130)56-125(57-85(134)135)58-86(136)137)95(146)112-68(87(101)138)31-21-23-40-105-83(131)59-151-47-46-150-45-42-106-81(129)37-17-12-10-8-6-4-2-3-5-7-9-11-16-36-80-121-123-124-122-80/h13-15,18-19,27-30,53-54,61,68-79,108H,2-12,16-17,20-26,31-52,55-60,100H2,1H3,(H2,101,138)(H,104,110)(H,105,131)(H,106,129)(H,109,130)(H,111,128)(H,112,146)(H,113,142)(H,114,147)(H,115,144)(H,116,140)(H,117,141)(H,118,139)(H,119,145)(H,120,143)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,107)(H,121,122,123,124)/t68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-/m0/s1
• InChIKey: PBJIMTMKJDJHJK-KZFKLXAESA-N
• XLogP: -1.85
• TPSA: 782.46 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 30
• Rotatable Bonds: 65
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.59
LogP ≤ 5	-1.85
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 89367946) is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(C)=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CNC(=O)CN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PBJIMTMKJDJHJK-KZFKLXAESA-N. The full InChI is InChI=1S/C99H150N28O24S2/c1-62(128)111-71-38-48-152-153-60-77(120-92(143)73(50-64-53-108-67-30-19-18-29-66(64)67)116-89(140)70(33-24-41-107-99(102)103)113-91(142)72(49-63-27-14-13-15-28-63)115-93(144)74(117-90(71)141)51-65-54-104-61-110-65)97(148)127-44-26-35-79(127)98(149)126-43-25-34-78(126)96(147)114-69(32-20-22-39-100)88(139)118-75(52-84(132)133)94(145)119-76(55-109-82(130)56-125(57-85(134)135)58-86(136)137)95(146)112-68(87(101)138)31-21-23-40-105-83(131)59-151-47-46-150-45-42-106-81(129)37-17-12-10-8-6-4-2-3-5-7-9-11-16-36-80-121-123-124-122-80/h13-15,18-19,27-30,53-54,61,68-79,108H,2-12,16-17,20-26,31-52,55-60,100H2,1H3,(H2,101,138)(H,104,110)(H,105,131)(H,106,129)(H,109,130)(H,111,128)(H,112,146)(H,113,142)(H,114,147)(H,115,144)(H,116,140)(H,117,141)(H,118,139)(H,119,145)(H,120,143)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,107)(H,121,122,123,124)/t68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2180.59 g/mol, XLogP of -1.85, 65 rotatable bonds, 24 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,7S,10S,13R,16S,19S)-19-acetamido-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-[[2-[bis(carboxymethyl)amino]acetyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89367946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).