(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid

C35H50N4O7 — CID 162703978

IUPAC(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C35H50N4O7/c1-23(2)19-28(33(42)39(8)30(34(43)44)20-24(3)4)36-31(40)29(21-26-15-11-9-12-16-26)38(7)32(41)25(5)37(6)35(45)46-22-27-17-13-10-14-18-27/h9-18,23-25,28-30H,19-22H2,1-8H3,(H,36,40)(H,43,44)/t25-,28-,29-,30-/m0/s1
InChIKeyZPYVTFBAIBSLLO-ABYARXGNSA-N
MW638.81 g/mol
LogP4.20
Rot. Bonds16

About (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 162703978) has the molecular formula C35H50N4O7 and a molecular weight of 638.81 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID162703978
Molecular FormulaC35H50N4O7
Molecular Weight638.81 g/mol
Exact Mass638.37
IUPAC Name(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C35H50N4O7/c1-23(2)19-28(33(42)39(8)30(34(43)44)20-24(3)4)36-31(40)29(21-26-15-11-9-12-16-26)38(7)32(41)25(5)37(6)35(45)46-22-27-17-13-10-14-18-27/h9-18,23-25,28-30H,19-22H2,1-8H3,(H,36,40)(H,43,44)/t25-,28-,29-,30-/m0/s1
InChIKeyZPYVTFBAIBSLLO-ABYARXGNSA-N
XLogP4.20
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 174625165
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 141449734
CID 87647467
CID 87647467
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[[(2S)-4-methyl-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67631664
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid (CID 162703978) is (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is ZPYVTFBAIBSLLO-ABYARXGNSA-N. The full InChI is InChI=1S/C35H50N4O7/c1-23(2)19-28(33(42)39(8)30(34(43)44)20-24(3)4)36-31(40)29(21-26-15-11-9-12-16-26)38(7)32(41)25(5)37(6)35(45)46-22-27-17-13-10-14-18-27/h9-18,23-25,28-30H,19-22H2,1-8H3,(H,36,40)(H,43,44)/t25-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 638.81 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 162703978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).