N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide

C35H40N2O6S — CID 69321597

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(CCS(=O)(=O)c2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C35H40N2O6S/c1-42-30-17-11-16-29(22-30)24-37(25-33(38)32(36)23-27-12-5-2-6-13-27)35(39)34(43-26-28-14-7-3-8-15-28)20-21-44(40,41)31-18-9-4-10-19-31/h2-19,22,32-34,38H,20-21,23-26,36H2,1H3/t32-,33+,34?/m0/s1
InChIKeyCJCJEFSFOYJCGM-QBBDPNOTSA-N
MW616.78 g/mol
LogP4.40
Rot. Bonds16

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide (PubChem CID 69321597) has the molecular formula C35H40N2O6S and a molecular weight of 616.78 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
PubChem CID69321597
Molecular FormulaC35H40N2O6S
Molecular Weight616.78 g/mol
Exact Mass616.26
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(CCS(=O)(=O)c2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C35H40N2O6S/c1-42-30-17-11-16-29(22-30)24-37(25-33(38)32(36)23-27-12-5-2-6-13-27)35(39)34(43-26-28-14-7-3-8-15-28)20-21-44(40,41)31-18-9-4-10-19-31/h2-19,22,32-34,38H,20-21,23-26,36H2,1H3/t32-,33+,34?/m0/s1
InChIKeyCJCJEFSFOYJCGM-QBBDPNOTSA-N
XLogP4.40
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173159390
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58998613
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride
CID 69323727
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
CID 11486607
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide
CID 69321256
3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69322930
N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323407
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide (CID 69321597) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide is COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(CCS(=O)(=O)c2ccccc2)OCc2ccccc2)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide?
The InChIKey is CJCJEFSFOYJCGM-QBBDPNOTSA-N. The full InChI is InChI=1S/C35H40N2O6S/c1-42-30-17-11-16-29(22-30)24-37(25-33(38)32(36)23-27-12-5-2-6-13-27)35(39)34(43-26-28-14-7-3-8-15-28)20-21-44(40,41)31-18-9-4-10-19-31/h2-19,22,32-34,38H,20-21,23-26,36H2,1H3/t32-,33+,34?/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide has a molecular weight of 616.78 g/mol, XLogP of 4.40, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide is sourced from PubChem (CID 69321597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).