benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate

C36H50N4O7 — CID 10841963

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H50N4O7/c1-24(2)20-28(35(45)47-23-26-16-10-7-11-17-26)39-32(42)27(21-30(41)46-22-25-14-8-6-9-15-25)38-33(43)29-18-12-13-19-40(29)34(44)31(37)36(3,4)5/h6-11,14-17,24,27-29,31H,12-13,18-23,37H2,1-5H3,(H,38,43)(H,39,42)/t27-,28-,29-,31+/m0/s1
InChIKeyPXOALZARXYQYDB-MGUFQOSJSA-N
MW650.82 g/mol
LogP3.63
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate (PubChem CID 10841963) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
PubChem CID10841963
Molecular FormulaC36H50N4O7
Molecular Weight650.82 g/mol
Exact Mass650.37
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H50N4O7/c1-24(2)20-28(35(45)47-23-26-16-10-7-11-17-26)39-32(42)27(21-30(41)46-22-25-14-8-6-9-15-25)38-33(43)29-18-12-13-19-40(29)34(44)31(37)36(3,4)5/h6-11,14-17,24,27-29,31H,12-13,18-23,37H2,1-5H3,(H,38,43)(H,39,42)/t27-,28-,29-,31+/m0/s1
InChIKeyPXOALZARXYQYDB-MGUFQOSJSA-N
XLogP3.63
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-(methylcarbamoyl)piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10532803
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-4-methylpentanoate
CID 10532926
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10818175
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
CID 59123211
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate
CID 10815995
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate (CID 10841963) is benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
The InChIKey is PXOALZARXYQYDB-MGUFQOSJSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-24(2)20-28(35(45)47-23-26-16-10-7-11-17-26)39-32(42)27(21-30(41)46-22-25-14-8-6-9-15-25)38-33(43)29-18-12-13-19-40(29)34(44)31(37)36(3,4)5/h6-11,14-17,24,27-29,31H,12-13,18-23,37H2,1-5H3,(H,38,43)(H,39,42)/t27-,28-,29-,31+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate has a molecular weight of 650.82 g/mol, XLogP of 3.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10841963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).