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

C40H50N4O7S — CID 44617942

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

1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea (PubChem CID 44617942) has the molecular formula C40H50N4O7S and a molecular weight of 730.93 g/mol. Its IUPAC name is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea
• PubChem CID: 44617942
• Molecular Formula: C40H50N4O7S
• Molecular Weight: 730.93 g/mol
• Exact Mass: 730.34
• IUPAC Name: 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea
• SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C40H50N4O7S/c1-27-16-19-33(20-17-27)52(48,49)43(5)25-38-28(2)24-44(29(3)26-45)39(46)35-23-32(18-21-37(35)51-30(4)11-8-9-22-50-38)41-40(47)42-36-15-10-13-31-12-6-7-14-34(31)36/h6-7,10,12-21,23,28-30,38,45H,8-9,11,22,24-26H2,1-5H3,(H2,41,42,47)/t28-,29-,30+,38+/m1/s1
• InChIKey: AFHDWBDWFMZGET-YBPRSQTCSA-N
• XLogP: 6.91
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea (CID 44617942) is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea is Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1.

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

The InChIKey is AFHDWBDWFMZGET-YBPRSQTCSA-N. The full InChI is InChI=1S/C40H50N4O7S/c1-27-16-19-33(20-17-27)52(48,49)43(5)25-38-28(2)24-44(29(3)26-45)39(46)35-23-32(18-21-37(35)51-30(4)11-8-9-22-50-38)41-40(47)42-36-15-10-13-31-12-6-7-14-34(31)36/h6-7,10,12-21,23,28-30,38,45H,8-9,11,22,24-26H2,1-5H3,(H2,41,42,47)/t28-,29-,30+,38+/m1/s1.

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

1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea has a molecular weight of 730.93 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 44617942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).