1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea

C39H50N6O7 — CID 44618143

About 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea

1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea (PubChem CID 44618143) has the molecular formula C39H50N6O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea
• PubChem CID: 44618143
• Molecular Formula: C39H50N6O7
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.37
• IUPAC Name: 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C39H50N6O7/c1-24-21-45(25(2)23-46)37(47)32-20-30(40-38(48)42-36-27(4)43-52-28(36)5)17-18-34(32)51-26(3)12-9-10-19-50-35(24)22-44(6)39(49)41-33-16-11-14-29-13-7-8-15-31(29)33/h7-8,11,13-18,20,24-26,35,46H,9-10,12,19,21-23H2,1-6H3,(H,41,49)(H2,40,42,48)/t24-,25+,26-,35-/m1/s1
• InChIKey: CWMJDOJYANGBBJ-LVDDARDMSA-N
• XLogP: 7.05
• TPSA: 158.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea?

The IUPAC name of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea (CID 44618143) is 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea.

What is the SMILES notation for 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea?

The canonical SMILES for 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@@H](C)O2.

What is the InChIKey of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea?

The InChIKey is CWMJDOJYANGBBJ-LVDDARDMSA-N. The full InChI is InChI=1S/C39H50N6O7/c1-24-21-45(25(2)23-46)37(47)32-20-30(40-38(48)42-36-27(4)43-52-28(36)5)17-18-34(32)51-26(3)12-9-10-19-50-35(24)22-44(6)39(49)41-33-16-11-14-29-13-7-8-15-31(29)33/h7-8,11,13-18,20,24-26,35,46H,9-10,12,19,21-23H2,1-6H3,(H,41,49)(H2,40,42,48)/t24-,25+,26-,35-/m1/s1.

What are the key properties of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea?

1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea has a molecular weight of 714.86 g/mol, XLogP of 7.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-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-naphthalen-1-ylurea is sourced from PubChem (CID 44618143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).