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

C34H38N4O7S — CID 44616819

IUPAC1-[[(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
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc4ccccc24)O3)cc1
InChIInChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)29-18-25(36-46(42,43)27-15-13-26(44-4)14-16-27)12-17-31(29)45-32(22)20-37(3)34(41)35-30-11-7-9-24-8-5-6-10-28(24)30/h5-18,22-23,32,36,39H,19-21H2,1-4H3,(H,35,41)/t22-,23+,32-/m0/s1
InChIKeyJWLLFHAWVBGOBG-YBBGPBPVSA-N
MW646.77 g/mol
LogP5.03
Rot. Bonds9

About 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

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 (PubChem CID 44616819) has the molecular formula C34H38N4O7S and a molecular weight of 646.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID44616819
Molecular FormulaC34H38N4O7S
Molecular Weight646.77 g/mol
Exact Mass646.25
IUPAC Name1-[[(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
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc4ccccc24)O3)cc1
InChIInChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)29-18-25(36-46(42,43)27-15-13-26(44-4)14-16-27)12-17-31(29)45-32(22)20-37(3)34(41)35-30-11-7-9-24-8-5-6-10-28(24)30/h5-18,22-23,32,36,39H,19-21H2,1-4H3,(H,35,41)/t22-,23+,32-/m0/s1
InChIKeyJWLLFHAWVBGOBG-YBBGPBPVSA-N
XLogP5.03
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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-[[(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
1-[[(3R,9S,10R)-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 54615126
1-[[(2R,3S)-5-[(2S)-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-propan-2-ylurea
CID 44620519
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
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
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
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-[[(2S,3R)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44501423
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44503527
1-[[(3R,9R,10S)-12-[(2S)-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-phenylurea
CID 54617980
1-[[(3R,9R,10R)-12-[(2S)-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-phenylurea
CID 54617981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc4ccccc24)O3)cc1.
What is the InChIKey of 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?
The InChIKey is JWLLFHAWVBGOBG-YBBGPBPVSA-N. The full InChI is InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)29-18-25(36-46(42,43)27-15-13-26(44-4)14-16-27)12-17-31(29)45-32(22)20-37(3)34(41)35-30-11-7-9-24-8-5-6-10-28(24)30/h5-18,22-23,32,36,39H,19-21H2,1-4H3,(H,35,41)/t22-,23+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 646.77 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44616819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).