benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate

C34H47N3O5 — CID 57062868

IUPACbenzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@H](C(=O)CCc1ccccc1)N(C(=O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C34H47N3O5/c1-24(2)29(35)32(40)36(33(41)42-23-26-17-11-7-12-18-26)30(28(38)22-21-25-15-9-6-10-16-25)37(34(3,4)5)31(39)27-19-13-8-14-20-27/h6-7,9-12,15-18,24,27,29-30H,8,13-14,19-23,35H2,1-5H3/t29-,30-/m0/s1
InChIKeyFKEHDOAFLSUHCF-KYJUHHDHSA-N
MW577.77 g/mol
LogP5.87
Rot. Bonds11

About benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate

benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate (PubChem CID 57062868) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate
PubChem CID57062868
Molecular FormulaC34H47N3O5
Molecular Weight577.77 g/mol
Exact Mass577.35
IUPAC Namebenzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@H](C(=O)CCc1ccccc1)N(C(=O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C34H47N3O5/c1-24(2)29(35)32(40)36(33(41)42-23-26-17-11-7-12-18-26)30(28(38)22-21-25-15-9-6-10-16-25)37(34(3,4)5)31(39)27-19-13-8-14-20-27/h6-7,9-12,15-18,24,27,29-30H,8,13-14,19-23,35H2,1-5H3/t29-,30-/m0/s1
InChIKeyFKEHDOAFLSUHCF-KYJUHHDHSA-N
XLogP5.87
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
1-[cyclopropyl(phenylmethoxycarbonyl)amino]-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563637
pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57242588
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
CID 22854685
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate (CID 57062868) is benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@H](C(=O)CCc1ccccc1)N(C(=O)C1CCCCC1)C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate?
The InChIKey is FKEHDOAFLSUHCF-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H47N3O5/c1-24(2)29(35)32(40)36(33(41)42-23-26-17-11-7-12-18-26)30(28(38)22-21-25-15-9-6-10-16-25)37(34(3,4)5)31(39)27-19-13-8-14-20-27/h6-7,9-12,15-18,24,27,29-30H,8,13-14,19-23,35H2,1-5H3/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate?
benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate has a molecular weight of 577.77 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate is sourced from PubChem (CID 57062868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).