4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

C38H50N4O8 — CID 54616144

About 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 54616144) has the molecular formula C38H50N4O8 and a molecular weight of 690.84 g/mol. Its IUPAC name is 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 54616144
• Molecular Formula: C38H50N4O8
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.36
• IUPAC Name: 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C38H50N4O8/c1-25-21-42(26(2)24-43)36(44)33-20-31(40-38(47)39-30-13-16-32(48-5)17-14-30)15-18-34(33)50-27(3)8-6-7-19-49-35(25)23-41(4)22-28-9-11-29(12-10-28)37(45)46/h9-18,20,25-27,35,43H,6-8,19,21-24H2,1-5H3,(H,45,46)(H2,39,40,47)/t25-,26+,27-,35-/m0/s1
• InChIKey: XHKHZLHSPYTKDF-HJBDBDOVSA-N
• XLogP: 5.96
• TPSA: 149.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (CID 54616144) is 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is XHKHZLHSPYTKDF-HJBDBDOVSA-N. The full InChI is InChI=1S/C38H50N4O8/c1-25-21-42(26(2)24-43)36(44)33-20-31(40-38(47)39-30-13-16-32(48-5)17-14-30)15-18-34(33)50-27(3)8-6-7-19-49-35(25)23-41(4)22-28-9-11-29(12-10-28)37(45)46/h9-18,20,25-27,35,43H,6-8,19,21-24H2,1-5H3,(H,45,46)(H2,39,40,47)/t25-,26+,27-,35-/m0/s1.

What are the key properties of 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 690.84 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54616144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).