1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea

C36H46N4O9S — CID 44616900

About 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea

1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea (PubChem CID 44616900) has the molecular formula C36H46N4O9S and a molecular weight of 710.85 g/mol. Its IUPAC name is 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea
• PubChem CID: 44616900
• Molecular Formula: C36H46N4O9S
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.30
• IUPAC Name: 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1
• InChI: InChI=1S/C36H46N4O9S/c1-24-20-40(25(2)22-41)35(42)30-18-27(37-36(43)38-28-14-16-32-33(19-28)48-23-47-32)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-39(4)50(44,45)29-11-6-5-7-12-29/h5-7,11-16,18-19,24-26,34,41H,8-10,17,20-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,34+/m1/s1
• InChIKey: GPKDICRTJULNLP-FXKJGQKXSA-N
• XLogP: 5.18
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea?

The IUPAC name of 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea (CID 44616900) is 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea.

What is the SMILES notation for 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea?

The canonical SMILES for 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea is C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1.

What is the InChIKey of 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea?

The InChIKey is GPKDICRTJULNLP-FXKJGQKXSA-N. The full InChI is InChI=1S/C36H46N4O9S/c1-24-20-40(25(2)22-41)35(42)30-18-27(37-36(43)38-28-14-16-32-33(19-28)48-23-47-32)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-39(4)50(44,45)29-11-6-5-7-12-29/h5-7,11-16,18-19,24-26,34,41H,8-10,17,20-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,34+/m1/s1.

What are the key properties of 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea?

1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea has a molecular weight of 710.85 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]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]-3-(1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 44616900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).