(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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

C94H147N29O24 — CID 159453352

About (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 159453352) has the molecular formula C94H147N29O24 and a molecular weight of 2067.39 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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: 159453352
• Molecular Formula: C94H147N29O24
• Molecular Weight: 2067.39 g/mol
• Exact Mass: 2066.12
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])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/C94H147N29O24/c1-58(124)108-69-50-76(126)106-53-71(116-87(140)67(48-59-52-105-62-28-16-15-27-61(59)62)113-84(137)64(31-22-39-103-93(96)97)109-77(127)54-107-83(136)68(114-88(69)141)49-60-26-21-38-100-60)91(144)123-44-25-34-73(123)92(145)122-43-24-33-72(122)90(143)112-66(32-23-40-104-94(98)99)86(139)115-70(51-79(129)130)89(142)111-65(30-18-20-42-121(55-80(131)132)56-81(133)134)85(138)110-63(82(95)135)29-17-19-37-101-78(128)57-147-47-46-146-45-41-102-75(125)36-14-12-10-8-6-4-2-3-5-7-9-11-13-35-74-117-119-120-118-74/h15-16,26-28,38,52,63-73,105H,2-14,17-25,29-37,39-51,53-57H2,1H3,(H2,95,135)(H,101,128)(H,102,125)(H,106,126)(H,107,136)(H,108,124)(H,109,127)(H,110,138)(H,111,142)(H,112,143)(H,113,137)(H,114,141)(H,115,139)(H,116,140)(H,129,130)(H,131,132)(H,133,134)(H4,96,97,103)(H4,98,99,104)(H,117,118,119,120)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: DGXNLCCKAXMANX-TUZRRJIHSA-N
• XLogP: -3.76
• TPSA: 802.02 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 64
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.39
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	25
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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 159453352) is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 DGXNLCCKAXMANX-TUZRRJIHSA-N. The full InChI is InChI=1S/C94H147N29O24/c1-58(124)108-69-50-76(126)106-53-71(116-87(140)67(48-59-52-105-62-28-16-15-27-61(59)62)113-84(137)64(31-22-39-103-93(96)97)109-77(127)54-107-83(136)68(114-88(69)141)49-60-26-21-38-100-60)91(144)123-44-25-34-73(123)92(145)122-43-24-33-72(122)90(143)112-66(32-23-40-104-94(98)99)86(139)115-70(51-79(129)130)89(142)111-65(30-18-20-42-121(55-80(131)132)56-81(133)134)85(138)110-63(82(95)135)29-17-19-37-101-78(128)57-147-47-46-146-45-41-102-75(125)36-14-12-10-8-6-4-2-3-5-7-9-11-13-35-74-117-119-120-118-74/h15-16,26-28,38,52,63-73,105H,2-14,17-25,29-37,39-51,53-57H2,1H3,(H2,95,135)(H,101,128)(H,102,125)(H,106,126)(H,107,136)(H,108,124)(H,109,127)(H,110,138)(H,111,142)(H,112,143)(H,113,137)(H,114,141)(H,115,139)(H,116,140)(H,129,130)(H,131,132)(H,133,134)(H4,96,97,103)(H4,98,99,104)(H,117,118,119,120)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 2067.39 g/mol, XLogP of -3.76, 64 rotatable bonds, 25 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-[(3S,6S,9S,15S,18S)-18-acetamido-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,20-hexaoxo-15-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 159453352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).