N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide

C33H53N5O6S — CID 44618557

About N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide

N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 44618557) has the molecular formula C33H53N5O6S and a molecular weight of 647.88 g/mol. Its IUPAC name is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 44618557
• Molecular Formula: C33H53N5O6S
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.37
• IUPAC Name: N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)CC1CCCCC1
• InChI: InChI=1S/C33H53N5O6S/c1-24-18-38(25(2)22-39)33(40)29-17-28(35-45(41,42)32-21-37(5)23-34-32)14-15-30(29)44-26(3)11-9-10-16-43-31(24)20-36(4)19-27-12-7-6-8-13-27/h14-15,17,21,23-27,31,35,39H,6-13,16,18-20,22H2,1-5H3/t24-,25+,26+,31+/m1/s1
• InChIKey: RXBYOUMPLNOHOY-OLHJXYGRSA-N
• XLogP: 4.53
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide (CID 44618557) is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)CC1CCCCC1.

What is the InChIKey of N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

The InChIKey is RXBYOUMPLNOHOY-OLHJXYGRSA-N. The full InChI is InChI=1S/C33H53N5O6S/c1-24-18-38(25(2)22-39)33(40)29-17-28(35-45(41,42)32-21-37(5)23-34-32)14-15-30(29)44-26(3)11-9-10-16-43-31(24)20-36(4)19-27-12-7-6-8-13-27/h14-15,17,21,23-27,31,35,39H,6-13,16,18-20,22H2,1-5H3/t24-,25+,26+,31+/m1/s1.

What are the key properties of N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 647.88 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 44618557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).