1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

C37H50N4O9S — CID 44620248

About 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 44620248) has the molecular formula C37H50N4O9S and a molecular weight of 726.89 g/mol. Its IUPAC name is 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 44620248
• Molecular Formula: C37H50N4O9S
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.33
• IUPAC Name: 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C37H50N4O9S/c1-25-22-41(26(2)24-42)36(43)33-21-29(39-51(45,46)32-17-15-31(48-6)16-18-32)12-19-34(33)50-27(3)9-7-8-20-49-35(25)23-40(4)37(44)38-28-10-13-30(47-5)14-11-28/h10-19,21,25-27,35,39,42H,7-9,20,22-24H2,1-6H3,(H,38,44)/t25-,26-,27+,35-/m0/s1
• InChIKey: ZSUUNXNCICWIDL-MEOLXUPJSA-N
• XLogP: 5.46
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 44620248) is 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The InChIKey is ZSUUNXNCICWIDL-MEOLXUPJSA-N. The full InChI is InChI=1S/C37H50N4O9S/c1-25-22-41(26(2)24-42)36(43)33-21-29(39-51(45,46)32-17-15-31(48-6)16-18-32)12-19-34(33)50-27(3)9-7-8-20-49-35(25)23-40(4)37(44)38-28-10-13-30(47-5)14-11-28/h10-19,21,25-27,35,39,42H,7-9,20,22-24H2,1-6H3,(H,38,44)/t25-,26-,27+,35-/m0/s1.

What are the key properties of 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 726.89 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 44620248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).