(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C97H148N28O24 — CID 159615914

About (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 159615914) has the molecular formula C97H148N28O24 and a molecular weight of 2090.42 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 159615914
• Molecular Formula: C97H148N28O24
• Molecular Weight: 2090.42 g/mol
• Exact Mass: 2089.12
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@@H](NC(C)=O)CCC(=O)NCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(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/C97H148N28O24/c1-61(126)110-70-37-38-80(128)103-41-23-32-71(114-91(142)72(50-62-54-107-66-28-16-15-27-65(62)66)115-88(139)68(31-22-42-106-97(99)100)111-81(129)56-108-87(138)73(116-90(70)141)51-63-26-21-40-102-63)95(146)125-46-25-34-77(125)96(147)124-45-24-33-76(124)94(145)118-74(52-64-55-101-60-109-64)92(143)117-75(53-83(131)132)93(144)113-69(30-18-20-44-123(57-84(133)134)58-85(135)136)89(140)112-67(86(98)137)29-17-19-39-104-82(130)59-149-49-48-148-47-43-105-79(127)36-14-12-10-8-6-4-2-3-5-7-9-11-13-35-78-119-121-122-120-78/h15-16,26-28,40,54-55,60,67-77,107H,2-14,17-25,29-39,41-53,56-59H2,1H3,(H2,98,137)(H,101,109)(H,103,128)(H,104,130)(H,105,127)(H,108,138)(H,110,126)(H,111,129)(H,112,140)(H,113,144)(H,114,142)(H,115,139)(H,116,141)(H,117,143)(H,118,145)(H,131,132)(H,133,134)(H,135,136)(H4,99,100,106)(H,119,120,121,122)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
• InChIKey: YRMZPDSLDQGBMH-ORIREKEFSA-N
• XLogP: -1.89
• TPSA: 768.80 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 62
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.42
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 159615914) is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@@H](NC(C)=O)CCC(=O)NCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(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-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YRMZPDSLDQGBMH-ORIREKEFSA-N. The full InChI is InChI=1S/C97H148N28O24/c1-61(126)110-70-37-38-80(128)103-41-23-32-71(114-91(142)72(50-62-54-107-66-28-16-15-27-65(62)66)115-88(139)68(31-22-42-106-97(99)100)111-81(129)56-108-87(138)73(116-90(70)141)51-63-26-21-40-102-63)95(146)125-46-25-34-77(125)96(147)124-45-24-33-76(124)94(145)118-74(52-64-55-101-60-109-64)92(143)117-75(53-83(131)132)93(144)113-69(30-18-20-44-123(57-84(133)134)58-85(135)136)89(140)112-67(86(98)137)29-17-19-39-104-82(130)59-149-49-48-148-47-43-105-79(127)36-14-12-10-8-6-4-2-3-5-7-9-11-13-35-78-119-121-122-120-78/h15-16,26-28,40,54-55,60,67-77,107H,2-14,17-25,29-39,41-53,56-59H2,1H3,(H2,98,137)(H,101,109)(H,103,128)(H,104,130)(H,105,127)(H,108,138)(H,110,126)(H,111,129)(H,112,140)(H,113,144)(H,114,142)(H,115,139)(H,116,141)(H,117,143)(H,118,145)(H,131,132)(H,133,134)(H,135,136)(H4,99,100,106)(H,119,120,121,122)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2090.42 g/mol, XLogP of -1.89, 62 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,8S,11S,14S,22S)-22-acetamido-8-(3-carbamimidamidopropyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 159615914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).