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

C33H52N6O7S — CID 44502676

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

1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 44502676) has the molecular formula C33H52N6O7S and a molecular weight of 676.88 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 44502676
• Molecular Formula: C33H52N6O7S
• Molecular Weight: 676.88 g/mol
• Exact Mass: 676.36
• IUPAC Name: 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
• InChI: InChI=1S/C33H52N6O7S/c1-23-18-39(24(2)21-40)32(41)28-17-27(36-33(42)35-26-12-7-6-8-13-26)14-15-29(28)46-25(3)11-9-10-16-45-30(23)19-38(5)47(43,44)31-20-37(4)22-34-31/h14-15,17,20,22-26,30,40H,6-13,16,18-19,21H2,1-5H3,(H2,35,36,42)/t23-,24+,25+,30+/m0/s1
• InChIKey: FTHAWVLVIHPFOX-RZDWVWPCSA-N
• XLogP: 3.99
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 44502676) is 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1.

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

The InChIKey is FTHAWVLVIHPFOX-RZDWVWPCSA-N. The full InChI is InChI=1S/C33H52N6O7S/c1-23-18-39(24(2)21-40)32(41)28-17-27(36-33(42)35-26-12-7-6-8-13-26)14-15-29(28)46-25(3)11-9-10-16-45-30(23)19-38(5)47(43,44)31-20-37(4)22-34-31/h14-15,17,20,22-26,30,40H,6-13,16,18-19,21H2,1-5H3,(H2,35,36,42)/t23-,24+,25+,30+/m0/s1.

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

1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea has a molecular weight of 676.88 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is sourced from PubChem (CID 44502676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).