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

C41H50N4O7 — CID 44619834

About 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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 44619834) has the molecular formula C41H50N4O7 and a molecular weight of 710.87 g/mol. Its IUPAC name is 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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: 44619834
• Molecular Formula: C41H50N4O7
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.37
• IUPAC Name: 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C41H50N4O7/c1-27-23-45(28(2)26-46)39(47)35-22-33(42-41(50)43-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)52-29(3)10-7-8-21-51-38(27)25-44(4)24-30-15-17-32(18-16-30)40(48)49/h5-6,9,11-20,22,27-29,38,46H,7-8,10,21,23-26H2,1-4H3,(H,48,49)(H2,42,43,50)/t27-,28-,29+,38+/m1/s1
• InChIKey: JZVWZWTWHMLRBS-RLNGHDNASA-N
• XLogP: 7.11
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (CID 44619834) is 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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 JZVWZWTWHMLRBS-RLNGHDNASA-N. The full InChI is InChI=1S/C41H50N4O7/c1-27-23-45(28(2)26-46)39(47)35-22-33(42-41(50)43-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)52-29(3)10-7-8-21-51-38(27)25-44(4)24-30-15-17-32(18-16-30)40(48)49/h5-6,9,11-20,22,27-29,38,46H,7-8,10,21,23-26H2,1-4H3,(H,48,49)(H2,42,43,50)/t27-,28-,29+,38+/m1/s1.

What are the key properties of 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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 710.87 g/mol, XLogP of 7.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-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 44619834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).