3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea

C35H47N5O10S — CID 44502222

About 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea (PubChem CID 44502222) has the molecular formula C35H47N5O10S and a molecular weight of 729.85 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea
• PubChem CID: 44502222
• Molecular Formula: C35H47N5O10S
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.30
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C35H47N5O10S/c1-21-17-40(22(2)19-41)34(42)28-15-27(38-51(44,45)33-24(4)37-50-25(33)5)11-12-29(28)49-23(3)9-7-8-14-46-32(21)18-39(6)35(43)36-26-10-13-30-31(16-26)48-20-47-30/h10-13,15-16,21-23,32,38,41H,7-9,14,17-20H2,1-6H3,(H,36,43)/t21-,22+,23+,32+/m0/s1
• InChIKey: RHSLQNPEDHJPFW-HLTRMJLUSA-N
• XLogP: 4.78
• TPSA: 182.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea (CID 44502222) is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea is Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea?

The InChIKey is RHSLQNPEDHJPFW-HLTRMJLUSA-N. The full InChI is InChI=1S/C35H47N5O10S/c1-21-17-40(22(2)19-41)34(42)28-15-27(38-51(44,45)33-24(4)37-50-25(33)5)11-12-29(28)49-23(3)9-7-8-14-46-32(21)18-39(6)35(43)36-26-10-13-30-31(16-26)48-20-47-30/h10-13,15-16,21-23,32,38,41H,7-9,14,17-20H2,1-6H3,(H,36,43)/t21-,22+,23+,32+/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea?

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea has a molecular weight of 729.85 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-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-methylurea is sourced from PubChem (CID 44502222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).