1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

C31H36N6O6S — CID 54631175

IUPAC1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C31H36N6O6S/c1-20-15-37(21(2)18-38)30(39)25-14-23(34-44(41,42)29-17-35(3)19-32-29)12-13-27(25)43-28(20)16-36(4)31(40)33-26-11-7-9-22-8-5-6-10-24(22)26/h5-14,17,19-21,28,34,38H,15-16,18H2,1-4H3,(H,33,40)/t20-,21-,28-/m1/s1
InChIKeyDSQJTQLVIQKTCT-UMQWNRPGSA-N
MW620.73 g/mol
LogP3.76
Rot. Bonds8

About 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 54631175) has the molecular formula C31H36N6O6S and a molecular weight of 620.73 g/mol. Its IUPAC name is 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
PubChem CID54631175
Molecular FormulaC31H36N6O6S
Molecular Weight620.73 g/mol
Exact Mass620.24
IUPAC Name1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C31H36N6O6S/c1-20-15-37(21(2)18-38)30(39)25-14-23(34-44(41,42)29-17-35(3)19-32-29)12-13-27(25)43-28(20)16-36(4)31(40)33-26-11-7-9-22-8-5-6-10-24(22)26/h5-14,17,19-21,28,34,38H,15-16,18H2,1-4H3,(H,33,40)/t20-,21-,28-/m1/s1
InChIKeyDSQJTQLVIQKTCT-UMQWNRPGSA-N
XLogP3.76
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44616819
1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44619466
1-[[(3S,9R,10S)-16-(benzenesulfonamido)-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-methyl-3-naphthalen-1-ylurea
CID 44620245
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methylimidazole-4-sulfonamide
CID 54614040
N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44506270
1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54616217
1-[[(3R,9S,10R)-16-[(4-fluorophenyl)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-methyl-3-naphthalen-1-ylurea
CID 54617163
1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54617464
1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54617460
3-(4-fluorophenyl)-1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
CID 54617410
1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44619166
1-[[(3R,9S,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-methyl-3-naphthalen-1-ylurea
CID 44502200

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The IUPAC name of 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 54631175) is 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The InChIKey is DSQJTQLVIQKTCT-UMQWNRPGSA-N. The full InChI is InChI=1S/C31H36N6O6S/c1-20-15-37(21(2)18-38)30(39)25-14-23(34-44(41,42)29-17-35(3)19-32-29)12-13-27(25)43-28(20)16-36(4)31(40)33-26-11-7-9-22-8-5-6-10-24(22)26/h5-14,17,19-21,28,34,38H,15-16,18H2,1-4H3,(H,33,40)/t20-,21-,28-/m1/s1.
What are the key properties of 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 620.73 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 54631175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).