3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea

C34H44N4O9S2 — CID 44620498

About 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (PubChem CID 44620498) has the molecular formula C34H44N4O9S2 and a molecular weight of 716.88 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• PubChem CID: 44620498
• Molecular Formula: C34H44N4O9S2
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.25
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
• InChI: InChI=1S/C34H44N4O9S2/c1-22-18-38(23(2)20-39)33(40)27-16-26(36-49(42,43)32-9-7-15-48-32)11-12-28(27)47-24(3)8-5-6-14-44-31(22)19-37(4)34(41)35-25-10-13-29-30(17-25)46-21-45-29/h7,9-13,15-17,22-24,31,36,39H,5-6,8,14,18-21H2,1-4H3,(H,35,41)/t22-,23-,24-,31+/m1/s1
• InChIKey: GIJLPJMFDHZBNA-QJWQVSSASA-N
• XLogP: 5.24
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (CID 44620498) is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The InChIKey is GIJLPJMFDHZBNA-QJWQVSSASA-N. The full InChI is InChI=1S/C34H44N4O9S2/c1-22-18-38(23(2)20-39)33(40)27-16-26(36-49(42,43)32-9-7-15-48-32)11-12-28(27)47-24(3)8-5-6-14-44-31(22)19-37(4)34(41)35-25-10-13-29-30(17-25)46-21-45-29/h7,9-13,15-17,22-24,31,36,39H,5-6,8,14,18-21H2,1-4H3,(H,35,41)/t22-,23-,24-,31+/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea has a molecular weight of 716.88 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 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,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is sourced from PubChem (CID 44620498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).