3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea

C34H53N5O8S — CID 44618274

About 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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 44618274) has the molecular formula C34H53N5O8S and a molecular weight of 691.89 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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: 44618274
• Molecular Formula: C34H53N5O8S
• Molecular Weight: 691.89 g/mol
• Exact Mass: 691.36
• IUPAC Name: 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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: Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)OCCCC[C@H](C)O2
• InChI: InChI=1S/C34H53N5O8S/c1-22-19-39(23(2)21-40)33(41)29-18-28(37-48(43,44)32-25(4)36-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-38(6)34(42)35-27-13-8-7-9-14-27/h15-16,18,22-24,27,31,37,40H,7-14,17,19-21H2,1-6H3,(H,35,42)/t22-,23-,24-,31+/m0/s1
• InChIKey: ZQVGKRUXDGWSCM-ILSPQUDCSA-N
• XLogP: 4.86
• TPSA: 163.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.89
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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 44618274) is 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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 Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)OCCCC[C@H](C)O2.

What is the InChIKey of 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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 ZQVGKRUXDGWSCM-ILSPQUDCSA-N. The full InChI is InChI=1S/C34H53N5O8S/c1-22-19-39(23(2)21-40)33(41)29-18-28(37-48(43,44)32-25(4)36-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-38(6)34(42)35-27-13-8-7-9-14-27/h15-16,18,22-24,27,31,37,40H,7-14,17,19-21H2,1-6H3,(H,35,42)/t22-,23-,24-,31+/m0/s1.

What are the key properties of 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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 691.89 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-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 44618274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).