benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate

C31H38N2O6 — CID 59031962

IUPACbenzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C31H38N2O6/c1-31(2,3)39-29(35)32-27(19-23-12-7-5-8-13-23)28(34)21-33(20-25-16-11-17-26(18-25)37-4)30(36)38-22-24-14-9-6-10-15-24/h5-18,27-28,34H,19-22H2,1-4H3,(H,32,35)/t27-,28+/m0/s1
InChIKeyPVQRWCIJFZJMTN-WUFINQPMSA-N
MW534.65 g/mol
LogP5.33
Rot. Bonds11

About benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate

benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 59031962) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
PubChem CID59031962
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Namebenzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C31H38N2O6/c1-31(2,3)39-29(35)32-27(19-23-12-7-5-8-13-23)28(34)21-33(20-25-16-11-17-26(18-25)37-4)30(36)38-22-24-14-9-6-10-15-24/h5-18,27-28,34H,19-22H2,1-4H3,(H,32,35)/t27-,28+/m0/s1
InChIKeyPVQRWCIJFZJMTN-WUFINQPMSA-N
XLogP5.33
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate
CID 69224535
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
CID 69356868
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649
tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59888607
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 10700238
benzyl N-[1-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58998613

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 59031962) is benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate is COc1cccc(CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The InChIKey is PVQRWCIJFZJMTN-WUFINQPMSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-31(2,3)39-29(35)32-27(19-23-12-7-5-8-13-23)28(34)21-33(20-25-16-11-17-26(18-25)37-4)30(36)38-22-24-14-9-6-10-15-24/h5-18,27-28,34H,19-22H2,1-4H3,(H,32,35)/t27-,28+/m0/s1.
What are the key properties of benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate?
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 534.65 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 59031962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).