N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C35H47N5O7 — CID 44618501

About N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide (PubChem CID 44618501) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
• PubChem CID: 44618501
• Molecular Formula: C35H47N5O7
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.35
• IUPAC Name: N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccccc1)OCCCC[C@H](C)O2
• InChI: InChI=1S/C35H47N5O7/c1-22-19-40(23(2)21-41)34(43)29-18-28(36-35(44)37-32-25(4)38-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-39(6)33(42)27-13-8-7-9-14-27/h7-9,13-16,18,22-24,31,41H,10-12,17,19-21H2,1-6H3,(H2,36,37,44)/t22-,23+,24-,31-/m0/s1
• InChIKey: ZYVHDKVMTNNROX-PKWXPSSRSA-N
• XLogP: 5.50
• TPSA: 146.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide?

The IUPAC name of N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide (CID 44618501) is N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide?

The canonical SMILES for N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccccc1)OCCCC[C@H](C)O2.

What is the InChIKey of N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide?

The InChIKey is ZYVHDKVMTNNROX-PKWXPSSRSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-22-19-40(23(2)21-41)34(43)29-18-28(36-35(44)37-32-25(4)38-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-39(6)33(42)27-13-8-7-9-14-27/h7-9,13-16,18,22-24,31,41H,10-12,17,19-21H2,1-6H3,(H2,36,37,44)/t22-,23+,24-,31-/m0/s1.

What are the key properties of N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide?

N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide has a molecular weight of 649.79 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 44618501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).