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

C34H48N6O8S — CID 44619166

About 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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 44619166) has the molecular formula C34H48N6O8S and a molecular weight of 700.86 g/mol. Its IUPAC name is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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: 44619166
• Molecular Formula: C34H48N6O8S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.33
• IUPAC Name: 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C34H48N6O8S/c1-23-18-40(24(2)21-41)33(42)29-17-27(37-49(44,45)32-20-38(4)22-35-32)12-15-30(29)48-25(3)9-7-8-16-47-31(23)19-39(5)34(43)36-26-10-13-28(46-6)14-11-26/h10-15,17,20,22-25,31,37,41H,7-9,16,18-19,21H2,1-6H3,(H,36,43)/t23-,24-,25-,31+/m0/s1
• InChIKey: PXXIFATUPAVBKQ-QNBZCSHPSA-N
• XLogP: 4.19
• TPSA: 164.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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 44619166) is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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 PXXIFATUPAVBKQ-QNBZCSHPSA-N. The full InChI is InChI=1S/C34H48N6O8S/c1-23-18-40(24(2)21-41)33(42)29-17-27(37-49(44,45)32-20-38(4)22-35-32)12-15-30(29)48-25(3)9-7-8-16-47-31(23)19-39(5)34(43)36-26-10-13-28(46-6)14-11-26/h10-15,17,20,22-25,31,37,41H,7-9,16,18-19,21H2,1-6H3,(H,36,43)/t23-,24-,25-,31+/m0/s1.

What are the key properties of 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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 700.86 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-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 44619166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).