(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid

C27H37N5O4 — CID 23963976

IUPAC(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H37N5O4/c1-4-5-14-32(27(36)31-17-15-30(16-18-31)23-8-6-7-13-28-23)19-21-9-11-22(12-10-21)25(33)29-24(20(2)3)26(34)35/h6-13,20,24H,4-5,14-19H2,1-3H3,(H,29,33)(H,34,35)/t24-/m0/s1
InChIKeySFIBNXHJASLTCO-DEOSSOPVSA-N
MW495.62 g/mol
LogP3.46
Rot. Bonds10

About (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 23963976) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID23963976
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H37N5O4/c1-4-5-14-32(27(36)31-17-15-30(16-18-31)23-8-6-7-13-28-23)19-21-9-11-22(12-10-21)25(33)29-24(20(2)3)26(34)35/h6-13,20,24H,4-5,14-19H2,1-3H3,(H,29,33)(H,34,35)/t24-/m0/s1
InChIKeySFIBNXHJASLTCO-DEOSSOPVSA-N
XLogP3.46
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 23992745
N-butan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109044082
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
CID 97306629
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 41446390
4-ethoxy-N-[(2R)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 95100171
N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 53161580
N-pentyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109048339
N-methyl-4-[[methyl-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]methyl]benzamide
CID 9125636
3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 95100216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid (CID 23963976) is (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid is CCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is SFIBNXHJASLTCO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-4-5-14-32(27(36)31-17-15-30(16-18-31)23-8-6-7-13-28-23)19-21-9-11-22(12-10-21)25(33)29-24(20(2)3)26(34)35/h6-13,20,24H,4-5,14-19H2,1-3H3,(H,29,33)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 495.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[butyl-(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23963976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).