N-[(2S,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-10-yl]piperidine-4-carboxamide

C35H44N4O4 — CID 144580323

IUPACN-[(2S,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-10-yl]piperidine-4-carboxamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCNCC3)c2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H44N4O4/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)29-16-18-36-19-17-29)33(30)43-32(24)22-38(3)21-26-12-14-28(15-13-26)27-8-5-4-6-9-27/h4-15,24-25,29,32,36,40H,16-23H2,1-3H3,(H,37,41)/t24-,25-,32+/m0/s1
InChIKeyKXWFFRSVPSYOFL-PNRGXICFSA-N
MW584.76 g/mol
LogP4.64
Rot. Bonds9

About N-[(2S,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-10-yl]piperidine-4-carboxamide

N-[(2S,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-10-yl]piperidine-4-carboxamide (PubChem CID 144580323) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[(2S,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-10-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,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-10-yl]piperidine-4-carboxamide
PubChem CID144580323
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC NameN-[(2S,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-10-yl]piperidine-4-carboxamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCNCC3)c2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H44N4O4/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)29-16-18-36-19-17-29)33(30)43-32(24)22-38(3)21-26-12-14-28(15-13-26)27-8-5-4-6-9-27/h4-15,24-25,29,32,36,40H,16-23H2,1-3H3,(H,37,41)/t24-,25-,32+/m0/s1
InChIKeyKXWFFRSVPSYOFL-PNRGXICFSA-N
XLogP4.64
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,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-10-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 144580352
N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518551
N-[(2R,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-10-yl]methanesulfonamide
CID 54613787
N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507963
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide
CID 54631253
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874846
N-[(2S,3R)-2-[[[4-(3,5-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885265
1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518549
N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide
CID 118885183
N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
CID 44506587
N-[(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]cyclopropanecarboxamide
CID 44619351
2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874802

Frequently Asked Questions

What is the IUPAC name of N-[(2S,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-10-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S,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-10-yl]piperidine-4-carboxamide (CID 144580323) is N-[(2S,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-10-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,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-10-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S,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-10-yl]piperidine-4-carboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCNCC3)c2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S,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-10-yl]piperidine-4-carboxamide?
The InChIKey is KXWFFRSVPSYOFL-PNRGXICFSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)29-16-18-36-19-17-29)33(30)43-32(24)22-38(3)21-26-12-14-28(15-13-26)27-8-5-4-6-9-27/h4-15,24-25,29,32,36,40H,16-23H2,1-3H3,(H,37,41)/t24-,25-,32+/m0/s1.
What are the key properties of N-[(2S,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-10-yl]piperidine-4-carboxamide?
N-[(2S,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-10-yl]piperidine-4-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,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-10-yl]piperidine-4-carboxamide is sourced from PubChem (CID 144580323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).