1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea

C35H46FN5O6S — CID 70688167

About 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea

1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea (PubChem CID 70688167) has the molecular formula C35H46FN5O6S and a molecular weight of 683.85 g/mol. Its IUPAC name is 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
• PubChem CID: 70688167
• Molecular Formula: C35H46FN5O6S
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.32
• IUPAC Name: 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
• SMILES: C[C@@H]1CN([C@@H](C)CN)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C35H46FN5O6S/c1-24-22-41(25(2)21-37)34(42)31-20-29(39-35(43)38-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)23-40(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33H,8-10,19,21-23,37H2,1-4H3,(H2,38,39,43)/t24-,25+,26+,33+/m1/s1
• InChIKey: MXEMDAWSOIQKOI-FYZNHFMZSA-N
• XLogP: 5.55
• TPSA: 143.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea (CID 70688167) is 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea.

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

The canonical SMILES for 1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea is C[C@@H]1CN([C@@H](C)CN)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is MXEMDAWSOIQKOI-FYZNHFMZSA-N. The full InChI is InChI=1S/C35H46FN5O6S/c1-24-22-41(25(2)21-37)34(42)31-20-29(39-35(43)38-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)23-40(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33H,8-10,19,21-23,37H2,1-4H3,(H2,38,39,43)/t24-,25+,26+,33+/m1/s1.

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

1-[(3S,9R,10R)-12-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea has a molecular weight of 683.85 g/mol, XLogP of 5.55, 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-[(2S)-1-aminopropan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea is sourced from PubChem (CID 70688167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).