N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C34H48N4O10S2 — CID 44618328

About N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 44618328) has the molecular formula C34H48N4O10S2 and a molecular weight of 736.91 g/mol. Its IUPAC name is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 44618328
• Molecular Formula: C34H48N4O10S2
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.28
• IUPAC Name: N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C34H48N4O10S2/c1-22-19-38(23(2)21-39)34(40)30-18-27(36-49(41,42)33-25(4)35-48-26(33)5)11-16-31(30)47-24(3)10-8-9-17-46-32(22)20-37(6)50(43,44)29-14-12-28(45-7)13-15-29/h11-16,18,22-24,32,36,39H,8-10,17,19-21H2,1-7H3/t22-,23-,24-,32+/m1/s1
• InChIKey: PPXJXHKRZRHSLE-RICRHEPGSA-N
• XLogP: 4.22
• TPSA: 177.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 44618328) is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is PPXJXHKRZRHSLE-RICRHEPGSA-N. The full InChI is InChI=1S/C34H48N4O10S2/c1-22-19-38(23(2)21-39)34(40)30-18-27(36-49(41,42)33-25(4)35-48-26(33)5)11-16-31(30)47-24(3)10-8-9-17-46-32(22)20-37(6)50(43,44)29-14-12-28(45-7)13-15-29/h11-16,18,22-24,32,36,39H,8-10,17,19-21H2,1-7H3/t22-,23-,24-,32+/m1/s1.

What are the key properties of N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 736.91 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 44618328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).