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

C38H53N5O8 — CID 10532803

IUPACbenzyl (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
SMILESCNC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C38H53N5O8/c1-24(2)20-29(37(49)51-23-26-16-11-8-12-17-26)42-34(46)28(21-30(44)50-22-25-14-9-7-10-15-25)41-35(47)31-27(33(45)40-6)18-13-19-43(31)36(48)32(39)38(3,4)5/h7-12,14-17,24,27-29,31-32H,13,18-23,39H2,1-6H3,(H,40,45)(H,41,47)(H,42,46)/t27-,28+,29+,31+,32-/m1/s1
InChIKeyOLTHCEFZNRTLBH-HNCNDRFBSA-N
MW707.87 g/mol
LogP2.61
Rot. Bonds15

About 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

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 (PubChem CID 10532803) has the molecular formula C38H53N5O8 and a molecular weight of 707.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID10532803
Molecular FormulaC38H53N5O8
Molecular Weight707.87 g/mol
Exact Mass707.39
IUPAC Namebenzyl (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
SMILESCNC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C38H53N5O8/c1-24(2)20-29(37(49)51-23-26-16-11-8-12-17-26)42-34(46)28(21-30(44)50-22-25-14-9-7-10-15-25)41-35(47)31-27(33(45)40-6)18-13-19-43(31)36(48)32(39)38(3,4)5/h7-12,14-17,24,27-29,31-32H,13,18-23,39H2,1-6H3,(H,40,45)(H,41,47)(H,42,46)/t27-,28+,29+,31+,32-/m1/s1
InChIKeyOLTHCEFZNRTLBH-HNCNDRFBSA-N
XLogP2.61
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.87
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 10578523
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
CID 59123211
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
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
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 (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is OLTHCEFZNRTLBH-HNCNDRFBSA-N. The full InChI is InChI=1S/C38H53N5O8/c1-24(2)20-29(37(49)51-23-26-16-11-8-12-17-26)42-34(46)28(21-30(44)50-22-25-14-9-7-10-15-25)41-35(47)31-27(33(45)40-6)18-13-19-43(31)36(48)32(39)38(3,4)5/h7-12,14-17,24,27-29,31-32H,13,18-23,39H2,1-6H3,(H,40,45)(H,41,47)(H,42,46)/t27-,28+,29+,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 707.87 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10532803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).