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

C35H49N5O9S — CID 54616736

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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 54616736) has the molecular formula C35H49N5O9S and a molecular weight of 715.87 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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: 54616736
• Molecular Formula: C35H49N5O9S
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.33
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C35H49N5O9S/c1-22-19-40(23(2)21-41)34(42)30-18-27(38-50(44,45)29-14-12-28(46-7)13-15-29)11-16-31(30)48-24(3)10-8-9-17-47-32(22)20-39(6)35(43)36-33-25(4)37-49-26(33)5/h11-16,18,22-24,32,38,41H,8-10,17,19-21H2,1-7H3,(H,36,43)/t22-,23+,24-,32-/m0/s1
• InChIKey: KOPSKIOTILOIBO-DWLUSBQNSA-N
• XLogP: 5.06
• TPSA: 172.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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 54616736) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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 COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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 KOPSKIOTILOIBO-DWLUSBQNSA-N. The full InChI is InChI=1S/C35H49N5O9S/c1-22-19-40(23(2)21-41)34(42)30-18-27(38-50(44,45)29-14-12-28(46-7)13-15-29)11-16-31(30)48-24(3)10-8-9-17-47-32(22)20-39(6)35(43)36-33-25(4)37-49-26(33)5/h11-16,18,22-24,32,38,41H,8-10,17,19-21H2,1-7H3,(H,36,43)/t22-,23+,24-,32-/m0/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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 715.87 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-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 54616736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).