1-[(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]-3-phenylurea

C36H40N4O4 — CID 54614598

IUPAC1-[(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]-3-phenylurea
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)32-20-31(38-36(43)37-30-12-8-5-9-13-30)18-19-33(32)44-34(25)23-39(3)22-27-14-16-29(17-15-27)28-10-6-4-7-11-28/h4-20,25-26,34,41H,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,34-/m0/s1
InChIKeyRRTLYMIVDSYVQP-KTYLLXISSA-N
MW592.74 g/mol
LogP6.35
Rot. Bonds9

About 1-[(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]-3-phenylurea

1-[(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]-3-phenylurea (PubChem CID 54614598) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is 1-[(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]-3-phenylurea.

Molecular Properties

Compound Name1-[(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]-3-phenylurea
PubChem CID54614598
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC Name1-[(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]-3-phenylurea
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)32-20-31(38-36(43)37-30-12-8-5-9-13-30)18-19-33(32)44-34(25)23-39(3)22-27-14-16-29(17-15-27)28-10-6-4-7-11-28/h4-20,25-26,34,41H,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,34-/m0/s1
InChIKeyRRTLYMIVDSYVQP-KTYLLXISSA-N
XLogP6.35
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501905
1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44618847
N'-(2-aminophenyl)-N-[(2S,3R)-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]heptanediamide
CID 44506202
1-[(3S,9R,10S)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-phenylurea
CID 54617809
3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 54613979
1-[(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea
CID 44503943
4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 44617373
1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44617832
N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44506329
1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea
CID 54616778
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
1-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea
CID 54616672

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-phenylurea?
The IUPAC name of 1-[(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]-3-phenylurea (CID 54614598) is 1-[(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]-3-phenylurea.
What is the SMILES notation for 1-[(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]-3-phenylurea?
The canonical SMILES for 1-[(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]-3-phenylurea is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(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]-3-phenylurea?
The InChIKey is RRTLYMIVDSYVQP-KTYLLXISSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)32-20-31(38-36(43)37-30-12-8-5-9-13-30)18-19-33(32)44-34(25)23-39(3)22-27-14-16-29(17-15-27)28-10-6-4-7-11-28/h4-20,25-26,34,41H,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,34-/m0/s1.
What are the key properties of 1-[(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]-3-phenylurea?
1-[(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]-3-phenylurea has a molecular weight of 592.74 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-phenylurea is sourced from PubChem (CID 54614598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).