1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea

C40H50N4O8S — CID 44502200

About 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea

1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea (PubChem CID 44502200) has the molecular formula C40H50N4O8S and a molecular weight of 746.93 g/mol. Its IUPAC name is 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea
• PubChem CID: 44502200
• Molecular Formula: C40H50N4O8S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.33
• IUPAC Name: 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc4ccccc24)OCCCC[C@@H](C)O3)cc1
• InChI: InChI=1S/C40H50N4O8S/c1-27-24-44(28(2)26-45)39(46)35-23-31(42-53(48,49)33-19-17-32(50-5)18-20-33)16-21-37(35)52-29(3)11-8-9-22-51-38(27)25-43(4)40(47)41-36-15-10-13-30-12-6-7-14-34(30)36/h6-7,10,12-21,23,27-29,38,42,45H,8-9,11,22,24-26H2,1-5H3,(H,41,47)/t27-,28+,29+,38+/m0/s1
• InChIKey: LEWINKIRDBBWKO-ONVRQXBLSA-N
• XLogP: 6.61
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea?

The IUPAC name of 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea (CID 44502200) is 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc4ccccc24)OCCCC[C@@H](C)O3)cc1.

What is the InChIKey of 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea?

The InChIKey is LEWINKIRDBBWKO-ONVRQXBLSA-N. The full InChI is InChI=1S/C40H50N4O8S/c1-27-24-44(28(2)26-45)39(46)35-23-31(42-53(48,49)33-19-17-32(50-5)18-20-33)16-21-37(35)52-29(3)11-8-9-22-51-38(27)25-43(4)40(47)41-36-15-10-13-30-12-6-7-14-34(30)36/h6-7,10,12-21,23,27-29,38,42,45H,8-9,11,22,24-26H2,1-5H3,(H,41,47)/t27-,28+,29+,38+/m0/s1.

What are the key properties of 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea?

1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea has a molecular weight of 746.93 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10S)-12-[(2R)-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-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 44502200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).