1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea

C35H47N5O10S — CID 44619523

About 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea (PubChem CID 44619523) has the molecular formula C35H47N5O10S and a molecular weight of 729.85 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea
• PubChem CID: 44619523
• Molecular Formula: C35H47N5O10S
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.30
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C35H47N5O10S/c1-21-17-40(22(2)19-41)34(42)28-15-26(36-35(43)37-27-11-13-30-31(16-27)48-20-47-30)10-12-29(28)49-23(3)9-7-8-14-46-32(21)18-39(6)51(44,45)33-24(4)38-50-25(33)5/h10-13,15-16,21-23,32,41H,7-9,14,17-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23-,32-/m1/s1
• InChIKey: PKIRVTKVPYHIPL-IHPDETLTSA-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 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea (CID 44619523) is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea is Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.

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

The InChIKey is PKIRVTKVPYHIPL-IHPDETLTSA-N. The full InChI is InChI=1S/C35H47N5O10S/c1-21-17-40(22(2)19-41)34(42)28-15-26(36-35(43)37-27-11-13-30-31(16-27)48-20-47-30)10-12-29(28)49-23(3)9-7-8-14-46-32(21)18-39(6)51(44,45)33-24(4)38-50-25(33)5/h10-13,15-16,21-23,32,41H,7-9,14,17-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23-,32-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea 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 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]urea is sourced from PubChem (CID 44619523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).