(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid

C113H168N26O33S2 — CID 155479616

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 155479616) has the molecular formula C113H168N26O33S2 and a molecular weight of 2482.87 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 155479616
• Molecular Formula: C113H168N26O33S2
• Molecular Weight: 2482.87 g/mol
• Exact Mass: 2481.17
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)CCCCC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O
• InChI: InChI=1S/C113H168N26O33S2/c1-3-4-7-30-90(142)124-86-69-174-67-75-25-14-24-74(55-75)66-173-68-85(132-105(162)81(57-73-22-10-6-11-23-73)127-103(160)79(31-34-93(145)146)126-110(167)99(71(2)140)133-109(166)87-28-16-39-138(87)112(169)88-29-17-40-139(88)111(86)168)108(165)131-84(60-95(149)150)107(164)129-82(58-76-61-117-70-122-76)106(163)128-80(56-72-20-8-5-9-21-72)104(161)125-78(27-15-36-121-113(115)116)102(159)130-83(59-94(147)148)101(158)120-38-19-50-171-52-54-172-53-51-170-49-18-37-118-89(141)32-33-91(143)123-77(100(114)157)26-12-13-35-119-92(144)62-134-41-43-135(63-96(151)152)45-47-137(65-98(155)156)48-46-136(44-42-134)64-97(153)154/h5-6,8-11,14,20-25,55,61,70-71,77-88,99,140H,3-4,7,12-13,15-19,26-54,56-60,62-69H2,1-2H3,(H2,114,157)(H,117,122)(H,118,141)(H,119,144)(H,120,158)(H,123,143)(H,124,142)(H,125,161)(H,126,167)(H,127,160)(H,128,163)(H,129,164)(H,130,159)(H,131,165)(H,132,162)(H,133,166)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H4,115,116,121)/t71-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,99+/m1/s1
• InChIKey: LMRHAHUVMVWHPJ-DBOQOSOPSA-N
• XLogP: -4.94
• TPSA: 866.37 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 35
• Rotatable Bonds: 66
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2482.87
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	35

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)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid (CID 155479616) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)CCCCC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is LMRHAHUVMVWHPJ-DBOQOSOPSA-N. The full InChI is InChI=1S/C113H168N26O33S2/c1-3-4-7-30-90(142)124-86-69-174-67-75-25-14-24-74(55-75)66-173-68-85(132-105(162)81(57-73-22-10-6-11-23-73)127-103(160)79(31-34-93(145)146)126-110(167)99(71(2)140)133-109(166)87-28-16-39-138(87)112(169)88-29-17-40-139(88)111(86)168)108(165)131-84(60-95(149)150)107(164)129-82(58-76-61-117-70-122-76)106(163)128-80(56-72-20-8-5-9-21-72)104(161)125-78(27-15-36-121-113(115)116)102(159)130-83(59-94(147)148)101(158)120-38-19-50-171-52-54-172-53-51-170-49-18-37-118-89(141)32-33-91(143)123-77(100(114)157)26-12-13-35-119-92(144)62-134-41-43-135(63-96(151)152)45-47-137(65-98(155)156)48-46-136(44-42-134)64-97(153)154/h5-6,8-11,14,20-25,55,61,70-71,77-88,99,140H,3-4,7,12-13,15-19,26-54,56-60,62-69H2,1-2H3,(H2,114,157)(H,117,122)(H,118,141)(H,119,144)(H,120,158)(H,123,143)(H,124,142)(H,125,161)(H,126,167)(H,127,160)(H,128,163)(H,129,164)(H,130,159)(H,131,165)(H,132,162)(H,133,166)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H4,115,116,121)/t71-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,99+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 2482.87 g/mol, XLogP of -4.94, 66 rotatable bonds, 26 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155479616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).