1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

C34H42N4O7S — CID 75250387

IUPAC1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESCOc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc5c4CCCC5)cccc3C(=O)N(C(C)CO)CC2C)cc1
InChIInChI=1S/C34H42N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h7-8,10,12-18,22-23,31,39H,5-6,9,11,19-21H2,1-4H3,(H2,35,36,41)
InChIKeyKFTVCIVDFSKMHT-UHFFFAOYSA-N
MW650.80 g/mol
LogP4.76
Rot. Bonds9

About 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 75250387) has the molecular formula C34H42N4O7S and a molecular weight of 650.80 g/mol. Its IUPAC name is 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID75250387
Molecular FormulaC34H42N4O7S
Molecular Weight650.80 g/mol
Exact Mass650.28
IUPAC Name1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESCOc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc5c4CCCC5)cccc3C(=O)N(C(C)CO)CC2C)cc1
InChIInChI=1S/C34H42N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h7-8,10,12-18,22-23,31,39H,5-6,9,11,19-21H2,1-4H3,(H2,35,36,41)
InChIKeyKFTVCIVDFSKMHT-UHFFFAOYSA-N
XLogP4.76
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.80
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea 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-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
CID 57335264
1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea
CID 44500454
N-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500684
N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500005
1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 71759659
1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 57334500
N-[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44506868
4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44500115
1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 46912152
1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea
CID 57334205
1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44500112
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-cyclohexylacetamide
CID 71817173

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 75250387) is 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is COc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc5c4CCCC5)cccc3C(=O)N(C(C)CO)CC2C)cc1.
What is the InChIKey of 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is KFTVCIVDFSKMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h7-8,10,12-18,22-23,31,39H,5-6,9,11,19-21H2,1-4H3,(H2,35,36,41).
What are the key properties of 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 650.80 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 75250387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).