benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate

C39H52N4O6 — CID 57280179

IUPACbenzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CC(C(=O)NN(CC(C)C)C(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](CCCc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C39H52N4O6/c1-28(2)24-35(34(23-15-22-31-16-9-6-10-17-31)37(45)42-49-27-33-20-13-8-14-21-33)36(44)41-43(25-29(3)4)38(46)30(5)40-39(47)48-26-32-18-11-7-12-19-32/h6-14,16-21,28-30,34-35H,15,22-27H2,1-5H3,(H,40,47)(H,41,44)(H,42,45)/t30-,34-,35?/m1/s1
InChIKeyOYYRYRXUJALTOT-WELJHWQCSA-N
MW672.87 g/mol
LogP6.37
Rot. Bonds18

About benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 57280179) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate
PubChem CID57280179
Molecular FormulaC39H52N4O6
Molecular Weight672.87 g/mol
Exact Mass672.39
IUPAC Namebenzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CC(C(=O)NN(CC(C)C)C(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](CCCc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C39H52N4O6/c1-28(2)24-35(34(23-15-22-31-16-9-6-10-17-31)37(45)42-49-27-33-20-13-8-14-21-33)36(44)41-43(25-29(3)4)38(46)30(5)40-39(47)48-26-32-18-11-7-12-19-32/h6-14,16-21,28-30,34-35H,15,22-27H2,1-5H3,(H,40,47)(H,41,44)(H,42,45)/t30-,34-,35?/m1/s1
InChIKeyOYYRYRXUJALTOT-WELJHWQCSA-N
XLogP6.37
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate
CID 86756932
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126763741
pyridin-4-ylmethyl N-[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 44543958
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 134519580

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate (CID 57280179) is benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate is CC(C)CC(C(=O)NN(CC(C)C)C(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](CCCc1ccccc1)C(=O)NOCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OYYRYRXUJALTOT-WELJHWQCSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-28(2)24-35(34(23-15-22-31-16-9-6-10-17-31)37(45)42-49-27-33-20-13-8-14-21-33)36(44)41-43(25-29(3)4)38(46)30(5)40-39(47)48-26-32-18-11-7-12-19-32/h6-14,16-21,28-30,34-35H,15,22-27H2,1-5H3,(H,40,47)(H,41,44)(H,42,45)/t30-,34-,35?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 672.87 g/mol, XLogP of 6.37, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57280179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).