methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C64H78N4O10 — CID 158778760

About methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 158778760) has the molecular formula C64H78N4O10 and a molecular weight of 1063.35 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 158778760
• Molecular Formula: C64H78N4O10
• Molecular Weight: 1063.35 g/mol
• Exact Mass: 1062.57
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCCC[C@H](CC(=O)[C@@H](C)NC(=O)[C@@H](COCc1ccccc1)N(C)C(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(C)c(c2)-c2cc1ccc2OC
• InChI: InChI=1S/C64H78N4O10/c1-10-12-15-21-51(63(74)68(7)59-50-32-33-58(76-8)53(37-50)52-35-46(23-22-41(52)3)36-54(64(75)77-9)66-60(71)42(4)34-57(59)70)38-56(69)43(5)65-61(72)55(40-78-39-45-19-16-14-17-20-45)67(6)62(73)49-30-28-48(29-31-49)47-26-24-44(25-27-47)18-13-11-2/h14,16-17,19-20,22-33,35,37,42-43,51,54-55,59H,10-13,15,18,21,34,36,38-40H2,1-9H3,(H,65,72)(H,66,71)/t42-,43-,51-,54+,55-,59+/m1/s1
• InChIKey: FFJYRXOCKVMENP-MHWHLKMZSA-N
• XLogP: 10.01
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.35
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 158778760) is methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCC[C@H](CC(=O)[C@@H](C)NC(=O)[C@@H](COCc1ccccc1)N(C)C(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(C)c(c2)-c2cc1ccc2OC.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is FFJYRXOCKVMENP-MHWHLKMZSA-N. The full InChI is InChI=1S/C64H78N4O10/c1-10-12-15-21-51(63(74)68(7)59-50-32-33-58(76-8)53(37-50)52-35-46(23-22-41(52)3)36-54(64(75)77-9)66-60(71)42(4)34-57(59)70)38-56(69)43(5)65-61(72)55(40-78-39-45-19-16-14-17-20-45)67(6)62(73)49-30-28-48(29-31-49)47-26-24-44(25-27-47)18-13-11-2/h14,16-17,19-20,22-33,35,37,42-43,51,54-55,59H,10-13,15,18,21,34,36,38-40H2,1-9H3,(H,65,72)(H,66,71)/t42-,43-,51-,54+,55-,59+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 1063.35 g/mol, XLogP of 10.01, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2R)-2-[(3R)-3-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]-methylamino]-3-phenylmethoxypropanoyl]amino]-2-oxobutyl]heptanoyl]-methylamino]-18-methoxy-3,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 158778760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).