(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C23H34N2O5 — CID 70478898

IUPAC(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1CO)C(=O)O
InChIInChI=1S/C23H34N2O5/c1-15(2)12-20(23(29)30)25-22(28)19(13-16-8-4-3-5-9-16)24-21(27)18-11-7-6-10-17(18)14-26/h3-5,8-9,15,17-20,26H,6-7,10-14H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t17-,18+,19-,20-/m0/s1
InChIKeyMCPPPOSIGADKQV-YRPNKDGESA-N
MW418.53 g/mol
LogP2.13
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 70478898) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID70478898
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1CO)C(=O)O
InChIInChI=1S/C23H34N2O5/c1-15(2)12-20(23(29)30)25-22(28)19(13-16-8-4-3-5-9-16)24-21(27)18-11-7-6-10-17(18)14-26/h3-5,8-9,15,17-20,26H,6-7,10-14H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t17-,18+,19-,20-/m0/s1
InChIKeyMCPPPOSIGADKQV-YRPNKDGESA-N
XLogP2.13
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 108786803
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22657315
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18742392
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 70478898) is (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is MCPPPOSIGADKQV-YRPNKDGESA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15(2)12-20(23(29)30)25-22(28)19(13-16-8-4-3-5-9-16)24-21(27)18-11-7-6-10-17(18)14-26/h3-5,8-9,15,17-20,26H,6-7,10-14H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t17-,18+,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 418.53 g/mol, XLogP of 2.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70478898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).