(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide

C44H52N4O5 — CID 159806738

IUPAC(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2)[C@H]1C(=O)N(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C44H52N4O5/c1-5-34(35-12-8-6-9-13-35)28-41(49)48-42(44(51)46(2)36-14-10-7-11-15-36)39(43(48)50)26-33-24-25-45-40(27-33)47(29-31-16-20-37(52-3)21-17-31)30-32-18-22-38(53-4)23-19-32/h7,10-11,14-25,27,34-35,39,42H,5-6,8-9,12-13,26,28-30H2,1-4H3/t34-,39+,42-/m0/s1
InChIKeyPHNHOKKFYAHUOX-KSYUHEIBSA-N
MW716.92 g/mol
LogP7.86
Rot. Bonds15

About (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide

(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide (PubChem CID 159806738) has the molecular formula C44H52N4O5 and a molecular weight of 716.92 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide
PubChem CID159806738
Molecular FormulaC44H52N4O5
Molecular Weight716.92 g/mol
Exact Mass716.39
IUPAC Name(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2)[C@H]1C(=O)N(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C44H52N4O5/c1-5-34(35-12-8-6-9-13-35)28-41(49)48-42(44(51)46(2)36-14-10-7-11-15-36)39(43(48)50)26-33-24-25-45-40(27-33)47(29-31-16-20-37(52-3)21-17-31)30-32-18-22-38(53-4)23-19-32/h7,10-11,14-25,27,34-35,39,42H,5-6,8-9,12-13,26,28-30H2,1-4H3/t34-,39+,42-/m0/s1
InChIKeyPHNHOKKFYAHUOX-KSYUHEIBSA-N
XLogP7.86
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide 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

tert-butyl N-[4-[[(2S,3R)-1-[[(R)-cyclopropyl(phenyl)methyl]carbamoyl]-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169221
(4-methoxyphenyl)methyl (2S)-1-[(3S)-3-cyclohexylbutanoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 163687938
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 135169126
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
CID 161002981
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135169055
[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 135153943
benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 174178712
(2S,3S)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153952
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide
CID 158428001
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
CID 159908324
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 159175264
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135168988

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide (CID 159806738) is (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2)[C@H]1C(=O)N(C)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide?
The InChIKey is PHNHOKKFYAHUOX-KSYUHEIBSA-N. The full InChI is InChI=1S/C44H52N4O5/c1-5-34(35-12-8-6-9-13-35)28-41(49)48-42(44(51)46(2)36-14-10-7-11-15-36)39(43(48)50)26-33-24-25-45-40(27-33)47(29-31-16-20-37(52-3)21-17-31)30-32-18-22-38(53-4)23-19-32/h7,10-11,14-25,27,34-35,39,42H,5-6,8-9,12-13,26,28-30H2,1-4H3/t34-,39+,42-/m0/s1.
What are the key properties of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide?
(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide has a molecular weight of 716.92 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide is sourced from PubChem (CID 159806738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).