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

C36H48N6O9 — CID 54617993

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

1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 54617993) has the molecular formula C36H48N6O9 and a molecular weight of 708.81 g/mol. Its IUPAC name is 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• PubChem CID: 54617993
• Molecular Formula: C36H48N6O9
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.35
• IUPAC Name: 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• SMILES: Cc1noc(C)c1NC(=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/C36H48N6O9/c1-21-17-42(22(2)19-43)34(44)28-15-26(37-35(45)38-27-11-13-30-31(16-27)49-20-48-30)10-12-29(28)50-23(3)9-7-8-14-47-32(21)18-41(6)36(46)39-33-24(4)40-51-25(33)5/h10-13,15-16,21-23,32,43H,7-9,14,17-20H2,1-6H3,(H,39,46)(H2,37,38,45)/t21-,22+,23-,32+/m0/s1
• InChIKey: WVGNWEFVLNTRMZ-PWKNCESDSA-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 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The IUPAC name of 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 54617993) is 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

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

The canonical SMILES for 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1NC(=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-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The InChIKey is WVGNWEFVLNTRMZ-PWKNCESDSA-N. The full InChI is InChI=1S/C36H48N6O9/c1-21-17-42(22(2)19-43)34(44)28-15-26(37-35(45)38-27-11-13-30-31(16-27)49-20-48-30)10-12-29(28)50-23(3)9-7-8-14-47-32(21)18-41(6)36(46)39-33-24(4)40-51-25(33)5/h10-13,15-16,21-23,32,43H,7-9,14,17-20H2,1-6H3,(H,39,46)(H2,37,38,45)/t21-,22+,23-,32+/m0/s1.

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

1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 54617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).