(2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid

C25H43NO5 — CID 14997129

IUPAC(2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)CC(CC1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C25H43NO5/c1-17(2)13-22(25(30)31)26-23(27)20(14-18-9-5-3-6-10-18)16-21(24(28)29)15-19-11-7-4-8-12-19/h17-22H,3-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21?,22-/m0/s1
InChIKeyQVBLIAPQNXVMDO-NHNZYLEHSA-N
MW437.62 g/mol
LogP5.25
Rot. Bonds12

About (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid

(2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid (PubChem CID 14997129) has the molecular formula C25H43NO5 and a molecular weight of 437.62 g/mol. Its IUPAC name is (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid
PubChem CID14997129
Molecular FormulaC25H43NO5
Molecular Weight437.62 g/mol
Exact Mass437.31
IUPAC Name(2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)CC(CC1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C25H43NO5/c1-17(2)13-22(25(30)31)26-23(27)20(14-18-9-5-3-6-10-18)16-21(24(28)29)15-19-11-7-4-8-12-19/h17-22H,3-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21?,22-/m0/s1
InChIKeyQVBLIAPQNXVMDO-NHNZYLEHSA-N
XLogP5.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid?
The IUPAC name of (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid (CID 14997129) is (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid?
The canonical SMILES for (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)CC(CC1CCCCC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid?
The InChIKey is QVBLIAPQNXVMDO-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H43NO5/c1-17(2)13-22(25(30)31)26-23(27)20(14-18-9-5-3-6-10-18)16-21(24(28)29)15-19-11-7-4-8-12-19/h17-22H,3-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21?,22-/m0/s1.
What are the key properties of (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid?
(2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid has a molecular weight of 437.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,4-bis(cyclohexylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 14997129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).