benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H39N3O5S — CID 58998613

IUPACbenzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(CCSC)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C31H39N3O5S/c1-38-26-15-9-14-25(18-26)20-34(21-29(35)27(32)19-23-10-5-3-6-11-23)30(36)28(16-17-40-2)33-31(37)39-22-24-12-7-4-8-13-24/h3-15,18,27-29,35H,16-17,19-22,32H2,1-2H3,(H,33,37)/t27-,28?,29+/m0/s1
InChIKeyBWPLEJCJGGBWGR-ATQGWHGASA-N
MW565.74 g/mol
LogP4.00
Rot. Bonds15

About benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 58998613) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID58998613
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Namebenzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(CCSC)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C31H39N3O5S/c1-38-26-15-9-14-25(18-26)20-34(21-29(35)27(32)19-23-10-5-3-6-11-23)30(36)28(16-17-40-2)33-31(37)39-22-24-12-7-4-8-13-24/h3-15,18,27-29,35H,16-17,19-22,32H2,1-2H3,(H,33,37)/t27-,28?,29+/m0/s1
InChIKeyBWPLEJCJGGBWGR-ATQGWHGASA-N
XLogP4.00
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methylsulfanylacetyl)amino]propanamide;hydrochloride
CID 69323727
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybutanamide
CID 69321597
(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-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-5-(dipropylamino)-1,5-dioxopentan-2-yl]carbamate
CID 58998813
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]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]carbamate
CID 58998645

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 58998613) is benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(CCSC)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BWPLEJCJGGBWGR-ATQGWHGASA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-38-26-15-9-14-25(18-26)20-34(21-29(35)27(32)19-23-10-5-3-6-11-23)30(36)28(16-17-40-2)33-31(37)39-22-24-12-7-4-8-13-24/h3-15,18,27-29,35H,16-17,19-22,32H2,1-2H3,(H,33,37)/t27-,28?,29+/m0/s1.
What are the key properties of benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 565.74 g/mol, XLogP of 4.00, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58998613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).