N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide

C36H49N5O7 — CID 44617671

About N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide

N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide (PubChem CID 44617671) has the molecular formula C36H49N5O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide
• PubChem CID: 44617671
• Molecular Formula: C36H49N5O7
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.36
• IUPAC Name: N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C36H49N5O7/c1-23-20-41(24(2)22-42)35(44)30-19-29(37-33(43)18-28-13-8-7-9-14-28)15-16-31(30)47-25(3)12-10-11-17-46-32(23)21-40(6)36(45)38-34-26(4)39-48-27(34)5/h7-9,13-16,19,23-25,32,42H,10-12,17-18,20-22H2,1-6H3,(H,37,43)(H,38,45)/t23-,24+,25-,32+/m0/s1
• InChIKey: MUMMUGGPDFBDAE-JUVNKOCGSA-N
• XLogP: 5.43
• TPSA: 146.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide?

The IUPAC name of N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide (CID 44617671) is N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide?

The canonical SMILES for N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide is Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide?

The InChIKey is MUMMUGGPDFBDAE-JUVNKOCGSA-N. The full InChI is InChI=1S/C36H49N5O7/c1-23-20-41(24(2)22-42)35(44)30-19-29(37-33(43)18-28-13-8-7-9-14-28)15-16-31(30)47-25(3)12-10-11-17-46-32(23)21-40(6)36(45)38-34-26(4)39-48-27(34)5/h7-9,13-16,19,23-25,32,42H,10-12,17-18,20-22H2,1-6H3,(H,37,43)(H,38,45)/t23-,24+,25-,32+/m0/s1.

What are the key properties of N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide?

N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide has a molecular weight of 663.82 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide is sourced from PubChem (CID 44617671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).