(3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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

C108H162N26O30S2 — CID 155479699

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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 155479699) has the molecular formula C108H162N26O30S2 and a molecular weight of 2368.77 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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: 155479699
• Molecular Formula: C108H162N26O30S2
• Molecular Weight: 2368.77 g/mol
• Exact Mass: 2367.14
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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](Cc1ccncc1)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)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/C108H162N26O30S2/c1-3-4-6-25-87(137)120-83-67-166-65-73-20-11-19-72(54-73)64-165-66-82(127-100(154)78(55-70-17-7-5-8-18-70)123-98(152)77(26-29-90(140)141)122-105(159)95(69(2)135)128-104(158)84-23-13-38-133(84)107(161)85-24-14-39-134(85)106(83)160)103(157)126-81(58-91(142)143)102(156)125-80(57-74-59-113-68-118-74)101(155)124-79(56-71-30-36-112-37-31-71)99(153)121-76(22-12-33-117-108(110)111)97(151)116-35-16-49-163-51-53-164-52-50-162-48-15-34-114-86(136)27-28-88(138)119-75(96(109)150)21-9-10-32-115-89(139)60-129-40-42-130(61-92(144)145)44-46-132(63-94(148)149)47-45-131(43-41-129)62-93(146)147/h5,7-8,11,17-20,30-31,36-37,54,59,68-69,75-85,95,135H,3-4,6,9-10,12-16,21-29,32-35,38-53,55-58,60-67H2,1-2H3,(H2,109,150)(H,113,118)(H,114,136)(H,115,139)(H,116,151)(H,119,138)(H,120,137)(H,121,153)(H,122,159)(H,123,152)(H,124,155)(H,125,156)(H,126,157)(H,127,154)(H,128,158)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H4,110,111,117)/t69-,75+,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+/m1/s1
• InChIKey: UVSVMVXGUUOJJU-QJLKKFRFSA-N
• XLogP: -4.50
• TPSA: 812.86 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.77
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	34

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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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 155479699) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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](Cc1ccncc1)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)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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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 UVSVMVXGUUOJJU-QJLKKFRFSA-N. The full InChI is InChI=1S/C108H162N26O30S2/c1-3-4-6-25-87(137)120-83-67-166-65-73-20-11-19-72(54-73)64-165-66-82(127-100(154)78(55-70-17-7-5-8-18-70)123-98(152)77(26-29-90(140)141)122-105(159)95(69(2)135)128-104(158)84-23-13-38-133(84)107(161)85-24-14-39-134(85)106(83)160)103(157)126-81(58-91(142)143)102(156)125-80(57-74-59-113-68-118-74)101(155)124-79(56-71-30-36-112-37-31-71)99(153)121-76(22-12-33-117-108(110)111)97(151)116-35-16-49-163-51-53-164-52-50-162-48-15-34-114-86(136)27-28-88(138)119-75(96(109)150)21-9-10-32-115-89(139)60-129-40-42-130(61-92(144)145)44-46-132(63-94(148)149)47-45-131(43-41-129)62-93(146)147/h5,7-8,11,17-20,30-31,36-37,54,59,68-69,75-85,95,135H,3-4,6,9-10,12-16,21-29,32-35,38-53,55-58,60-67H2,1-2H3,(H2,109,150)(H,113,118)(H,114,136)(H,115,139)(H,116,151)(H,119,138)(H,120,137)(H,121,153)(H,122,159)(H,123,152)(H,124,155)(H,125,156)(H,126,157)(H,127,154)(H,128,158)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H4,110,111,117)/t69-,75+,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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 2368.77 g/mol, XLogP of -4.50, 62 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-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 155479699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).