(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid

C94H134N14O19S — CID 167078062

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 167078062) has the molecular formula C94H134N14O19S and a molecular weight of 1796.25 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 167078062
• Molecular Formula: C94H134N14O19S
• Molecular Weight: 1796.25 g/mol
• Exact Mass: 1794.97
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid
• SMILES: C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N(Cc4ccccc4CC)c4ccccc4C=C)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C94H134N14O19S/c1-14-18-25-47-126-108(90(117)84(64(9)15-2)105-87(115)77-32-23-24-46-106(77)13)78(62(5)6)57-79(127-65(10)109)89-103-75(61-128-89)86(114)100-73(58-94(11,12)91(118)119)56-66-33-37-72(38-34-66)101-93(120)125-60-67-35-39-71(40-36-67)99-85(113)74(30-26-44-98-92(95)96)102-88(116)83(63(7)8)104-81(111)43-48-121-50-52-123-54-55-124-53-51-122-49-45-97-80(110)41-42-82(112)107(76-31-22-21-28-69(76)17-4)59-70-29-20-19-27-68(70)16-3/h1,17,19-22,27-29,31,33-40,61-64,73-74,77-79,83-84H,4,15-16,18,23-26,30,32,41-60H2,2-3,5-13H3,(H,97,110)(H,99,113)(H,100,114)(H,101,120)(H,102,116)(H,104,111)(H,105,115)(H,118,119)(H4,95,96,98)/t64-,73-,74-,77+,78+,79+,83-,84-/m0/s1
• InChIKey: IKHJGOBHWUGBDX-QPTPWAIHSA-N
• XLogP: 10.35
• TPSA: 443.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 58
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.25
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid (CID 167078062) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid is C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N(Cc4ccccc4CC)c4ccccc4C=C)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is IKHJGOBHWUGBDX-QPTPWAIHSA-N. The full InChI is InChI=1S/C94H134N14O19S/c1-14-18-25-47-126-108(90(117)84(64(9)15-2)105-87(115)77-32-23-24-46-106(77)13)78(62(5)6)57-79(127-65(10)109)89-103-75(61-128-89)86(114)100-73(58-94(11,12)91(118)119)56-66-33-37-72(38-34-66)101-93(120)125-60-67-35-39-71(40-36-67)99-85(113)74(30-26-44-98-92(95)96)102-88(116)83(63(7)8)104-81(111)43-48-121-50-52-123-54-55-124-53-51-122-49-45-97-80(110)41-42-82(112)107(76-31-22-21-28-69(76)17-4)59-70-29-20-19-27-68(70)16-3/h1,17,19-22,27-29,31,33-40,61-64,73-74,77-79,83-84H,4,15-16,18,23-26,30,32,41-60H2,2-3,5-13H3,(H,97,110)(H,99,113)(H,100,114)(H,101,120)(H,102,116)(H,104,111)(H,105,115)(H,118,119)(H4,95,96,98)/t64-,73-,74-,77+,78+,79+,83-,84-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 1796.25 g/mol, XLogP of 10.35, 58 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 167078062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).