(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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

C101H154N30O26 — CID 123819039

About (3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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 123819039) has the molecular formula C101H154N30O26 and a molecular weight of 2204.53 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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: 123819039
• Molecular Formula: C101H154N30O26
• Molecular Weight: 2204.53 g/mol
• Exact Mass: 2203.17
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(C)=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N2C[C@H](O)C[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/C101H154N30O26/c1-61(132)115-73-36-37-83(136)113-54-78(124-94(150)75(47-63-52-112-68-29-19-18-28-67(63)68)121-90(146)71(32-24-39-110-100(103)104)118-93(149)74(46-62-26-14-13-15-27-62)120-95(151)76(122-92(73)148)48-64-53-107-60-114-64)98(154)131-56-66(134)50-80(131)99(155)130-55-65(133)49-79(130)97(153)119-72(33-25-40-111-101(105)106)91(147)123-77(51-85(138)139)96(152)117-70(31-21-23-42-129(57-86(140)141)58-87(142)143)89(145)116-69(88(102)144)30-20-22-38-108-84(137)59-157-45-44-156-43-41-109-82(135)35-17-12-10-8-6-4-2-3-5-7-9-11-16-34-81-125-127-128-126-81/h13-15,18-19,26-29,52-53,60,65-66,69-80,112,133-134H,2-12,16-17,20-25,30-51,54-59H2,1H3,(H2,102,144)(H,107,114)(H,108,137)(H,109,135)(H,113,136)(H,115,132)(H,116,145)(H,117,152)(H,118,149)(H,119,153)(H,120,151)(H,121,146)(H,122,148)(H,123,147)(H,124,150)(H,138,139)(H,140,141)(H,142,143)(H4,103,104,110)(H4,105,106,111)(H,125,126,127,128)/t65-,66-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79+,80+/m1/s1
• InChIKey: BSGMBMBQVHQDLE-STLFFREISA-N
• XLogP: -4.60
• TPSA: 858.80 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 30
• Rotatable Bonds: 66
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2204.53
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	30

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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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 123819039) is (3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(C)=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N2C[C@H](O)C[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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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 BSGMBMBQVHQDLE-STLFFREISA-N. The full InChI is InChI=1S/C101H154N30O26/c1-61(132)115-73-36-37-83(136)113-54-78(124-94(150)75(47-63-52-112-68-29-19-18-28-67(63)68)121-90(146)71(32-24-39-110-100(103)104)118-93(149)74(46-62-26-14-13-15-27-62)120-95(151)76(122-92(73)148)48-64-53-107-60-114-64)98(154)131-56-66(134)50-80(131)99(155)130-55-65(133)49-79(130)97(153)119-72(33-25-40-111-101(105)106)91(147)123-77(51-85(138)139)96(152)117-70(31-21-23-42-129(57-86(140)141)58-87(142)143)89(145)116-69(88(102)144)30-20-22-38-108-84(137)59-157-45-44-156-43-41-109-82(135)35-17-12-10-8-6-4-2-3-5-7-9-11-16-34-81-125-127-128-126-81/h13-15,18-19,26-29,52-53,60,65-66,69-80,112,133-134H,2-12,16-17,20-25,30-51,54-59H2,1H3,(H2,102,144)(H,107,114)(H,108,137)(H,109,135)(H,113,136)(H,115,132)(H,116,145)(H,117,152)(H,118,149)(H,119,153)(H,120,151)(H,121,146)(H,122,148)(H,123,147)(H,124,150)(H,138,139)(H,140,141)(H,142,143)(H4,103,104,110)(H4,105,106,111)(H,125,126,127,128)/t65-,66-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79+,80+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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 2204.53 g/mol, XLogP of -4.60, 66 rotatable bonds, 28 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-[(3S,6S,9S,12R,15S,18S)-18-acetamido-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicosane-3-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-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 123819039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).