N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride

C31H48ClN3O6S2 — CID 69323727

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)CSC)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C31H47N3O6S2.ClH/c1-5-11-26(12-6-2)42(38,39)22-28(33-30(36)21-41-4)31(37)34(19-24-15-10-16-25(17-24)40-3)20-29(35)27(32)18-23-13-8-7-9-14-23;/h7-10,13-17,26-29,35H,5-6,11-12,18-22,32H2,1-4H3,(H,33,36);1H/t27-,28?,29+;/m0./s1
InChIKeyIVBQMFOSDCPAPE-UZVDNVBBSA-N
MW658.33 g/mol
LogP3.61
Rot. Bonds19

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride (PubChem CID 69323727) has the molecular formula C31H48ClN3O6S2 and a molecular weight of 658.33 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride
PubChem CID69323727
Molecular FormulaC31H48ClN3O6S2
Molecular Weight658.33 g/mol
Exact Mass657.27
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)CSC)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C31H47N3O6S2.ClH/c1-5-11-26(12-6-2)42(38,39)22-28(33-30(36)21-41-4)31(37)34(19-24-15-10-16-25(17-24)40-3)20-29(35)27(32)18-23-13-8-7-9-14-23;/h7-10,13-17,26-29,35H,5-6,11-12,18-22,32H2,1-4H3,(H,33,36);1H/t27-,28?,29+;/m0./s1
InChIKeyIVBQMFOSDCPAPE-UZVDNVBBSA-N
XLogP3.61
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.33
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
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
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58998613
(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]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
CID 69321597
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
CID 24916843
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 69323228
N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323407

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride?
The IUPAC name of 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) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride is CCCC(CCC)S(=O)(=O)CC(NC(=O)CSC)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride?
The InChIKey is IVBQMFOSDCPAPE-UZVDNVBBSA-N. The full InChI is InChI=1S/C31H47N3O6S2.ClH/c1-5-11-26(12-6-2)42(38,39)22-28(33-30(36)21-41-4)31(37)34(19-24-15-10-16-25(17-24)40-3)20-29(35)27(32)18-23-13-8-7-9-14-23;/h7-10,13-17,26-29,35H,5-6,11-12,18-22,32H2,1-4H3,(H,33,36);1H/t27-,28?,29+;/m0./s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride has a molecular weight of 658.33 g/mol, XLogP of 3.61, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfanylacetyl)amino]propanamide;hydrochloride is sourced from PubChem (CID 69323727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).