3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea

C37H48N4O10S — CID 44619935

About 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea (PubChem CID 44619935) has the molecular formula C37H48N4O10S and a molecular weight of 740.88 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea
• PubChem CID: 44619935
• Molecular Formula: C37H48N4O10S
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.31
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)OCCCC[C@@H](C)O3)cc1
• InChI: InChI=1S/C37H48N4O10S/c1-24-20-41(25(2)22-42)36(43)31-18-28(39-52(45,46)30-13-11-29(47-5)12-14-30)10-15-32(31)51-26(3)8-6-7-17-48-35(24)21-40(4)37(44)38-27-9-16-33-34(19-27)50-23-49-33/h9-16,18-19,24-26,35,39,42H,6-8,17,20-23H2,1-5H3,(H,38,44)/t24-,25-,26+,35+/m0/s1
• InChIKey: CFWFYEGKBKYLKI-YUAZXLJXSA-N
• XLogP: 5.18
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	5.18
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,9S,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]-1-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea (CID 44619935) is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)OCCCC[C@@H](C)O3)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea?

The InChIKey is CFWFYEGKBKYLKI-YUAZXLJXSA-N. The full InChI is InChI=1S/C37H48N4O10S/c1-24-20-41(25(2)22-42)36(43)31-18-28(39-52(45,46)30-13-11-29(47-5)12-14-30)10-15-32(31)51-26(3)8-6-7-17-48-35(24)21-40(4)37(44)38-27-9-16-33-34(19-27)50-23-49-33/h9-16,18-19,24-26,35,39,42H,6-8,17,20-23H2,1-5H3,(H,38,44)/t24-,25-,26+,35+/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea?

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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]-1-methylurea has a molecular weight of 740.88 g/mol, XLogP of 5.18, 9 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,9S,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]-1-methylurea is sourced from PubChem (CID 44619935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).