(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C25H39N3O4 — CID 69164400

IUPAC(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C25H39N3O4/c1-17(2)14-21(23(29)26-22(24(30)31)15-18(3)4)27-25(32)28-12-10-20(11-13-28)16-19-8-6-5-7-9-19/h5-9,17-18,20-22H,10-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)/t21-,22-/m0/s1
InChIKeyLJBFUGAQGWBLQI-VXKWHMMOSA-N
MW445.60 g/mol
LogP3.68
Rot. Bonds10

About (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 69164400) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID69164400
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C25H39N3O4/c1-17(2)14-21(23(29)26-22(24(30)31)15-18(3)4)27-25(32)28-12-10-20(11-13-28)16-19-8-6-5-7-9-19/h5-9,17-18,20-22H,10-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)/t21-,22-/m0/s1
InChIKeyLJBFUGAQGWBLQI-VXKWHMMOSA-N
XLogP3.68
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
CID 7588435
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
CID 23519800
2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61199167
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
2-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 62083485
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
(2R)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 78976051
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 69164400) is (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is LJBFUGAQGWBLQI-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-17(2)14-21(23(29)26-22(24(30)31)15-18(3)4)27-25(32)28-12-10-20(11-13-28)16-19-8-6-5-7-9-19/h5-9,17-18,20-22H,10-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 445.60 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 69164400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).