3-(1,3-benzodioxol-5-yl)-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-methylurea

C36H48N6O9 — CID 54615904

About 3-(1,3-benzodioxol-5-yl)-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-methylurea

3-(1,3-benzodioxol-5-yl)-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-methylurea (PubChem CID 54615904) has the molecular formula C36H48N6O9 and a molecular weight of 708.81 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-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-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-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-methylurea
• PubChem CID: 54615904
• Molecular Formula: C36H48N6O9
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.35
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-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-methylurea
• SMILES: Cc1noc(C)c1NC(=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/C36H48N6O9/c1-21-17-42(22(2)19-43)34(44)28-15-26(37-35(45)39-33-24(4)40-51-25(33)5)10-12-29(28)50-23(3)9-7-8-14-47-32(21)18-41(6)36(46)38-27-11-13-30-31(16-27)49-20-48-30/h10-13,15-16,21-23,32,43H,7-9,14,17-20H2,1-6H3,(H,38,46)(H2,37,39,45)/t21-,22+,23-,32-/m1/s1
• InChIKey: CUSQONBGSJHOTJ-IHPDETLTSA-N
• XLogP: 5.62
• TPSA: 176.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-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-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-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-methylurea (CID 54615904) is 3-(1,3-benzodioxol-5-yl)-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-methylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-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-methylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-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-methylurea is Cc1noc(C)c1NC(=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,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-methylurea?

The InChIKey is CUSQONBGSJHOTJ-IHPDETLTSA-N. The full InChI is InChI=1S/C36H48N6O9/c1-21-17-42(22(2)19-43)34(44)28-15-26(37-35(45)39-33-24(4)40-51-25(33)5)10-12-29(28)50-23(3)9-7-8-14-47-32(21)18-41(6)36(46)38-27-11-13-30-31(16-27)49-20-48-30/h10-13,15-16,21-23,32,43H,7-9,14,17-20H2,1-6H3,(H,38,46)(H2,37,39,45)/t21-,22+,23-,32-/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-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-methylurea?

3-(1,3-benzodioxol-5-yl)-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-methylurea has a molecular weight of 708.81 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-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-methylurea is sourced from PubChem (CID 54615904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).