1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea

C35H48N6O7 — CID 44619088

About 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea

1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea (PubChem CID 44619088) has the molecular formula C35H48N6O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea
• PubChem CID: 44619088
• Molecular Formula: C35H48N6O7
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.36
• IUPAC Name: 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C35H48N6O7/c1-22-19-41(23(2)21-42)33(43)29-18-28(36-34(44)38-32-25(4)39-48-26(32)5)15-16-30(29)47-24(3)12-10-11-17-46-31(22)20-40(6)35(45)37-27-13-8-7-9-14-27/h7-9,13-16,18,22-24,31,42H,10-12,17,19-21H2,1-6H3,(H,37,45)(H2,36,38,44)/t22-,23-,24-,31+/m1/s1
• InChIKey: MMMRLNDOJSGIDX-QJWQVSSASA-N
• XLogP: 5.89
• TPSA: 158.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea?

The IUPAC name of 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea (CID 44619088) is 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea.

What is the SMILES notation for 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea?

The canonical SMILES for 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1)OCCCC[C@@H](C)O2.

What is the InChIKey of 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea?

The InChIKey is MMMRLNDOJSGIDX-QJWQVSSASA-N. The full InChI is InChI=1S/C35H48N6O7/c1-22-19-41(23(2)21-42)33(43)29-18-28(36-34(44)38-32-25(4)39-48-26(32)5)15-16-30(29)47-24(3)12-10-11-17-46-31(22)20-40(6)35(45)37-27-13-8-7-9-14-27/h7-9,13-16,18,22-24,31,42H,10-12,17,19-21H2,1-6H3,(H,37,45)(H2,36,38,44)/t22-,23-,24-,31+/m1/s1.

What are the key properties of 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea?

1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea has a molecular weight of 664.80 g/mol, XLogP of 5.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9R,10R)-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]-1-methyl-3-phenylurea is sourced from PubChem (CID 44619088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).