(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide

C22H35N5O3 — CID 95116201

IUPAC(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)NCC(C)C)cc2)C1
InChIInChI=1S/C22H35N5O3/c1-5-16(4)24-20(28)17-7-6-12-27(14-17)22(30)26-19-10-8-18(9-11-19)25-21(29)23-13-15(2)3/h8-11,15-17H,5-7,12-14H2,1-4H3,(H,24,28)(H,26,30)(H2,23,25,29)/t16-,17-/m0/s1
InChIKeyUXBQGNLGNVZELQ-IRXDYDNUSA-N
MW417.55 g/mol
LogP3.62
Rot. Bonds7

About (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide

(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide (PubChem CID 95116201) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
PubChem CID95116201
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)NCC(C)C)cc2)C1
InChIInChI=1S/C22H35N5O3/c1-5-16(4)24-20(28)17-7-6-12-27(14-17)22(30)26-19-10-8-18(9-11-19)25-21(29)23-13-15(2)3/h8-11,15-17H,5-7,12-14H2,1-4H3,(H,24,28)(H,26,30)(H2,23,25,29)/t16-,17-/m0/s1
InChIKeyUXBQGNLGNVZELQ-IRXDYDNUSA-N
XLogP3.62
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide with MolForge

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Related Compounds

(3R)-3-N-[(2S)-butan-2-yl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116187
(3R)-3-N-cyclohexyl-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116293
(3S)-3-N-[(2R)-butan-2-yl]-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7435345
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 95116232
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122077559
3-N-[(2R)-2-(ethylamino)propyl]-1-N-phenylpiperidine-1,3-dicarboxamide;hydrochloride
CID 120650058
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
4-N-[(2S)-butan-2-yl]-1-N-[4-(cyclopentylcarbamoylamino)phenyl]piperidine-1,4-dicarboxamide
CID 95116221
(3R)-3-N-ethyl-1-N-[4-[(4-ethylphenyl)carbamoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 95116259
2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119223360
(3R)-3-N-cyclohexyl-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900292

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide (CID 95116201) is (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide is CC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)NCC(C)C)cc2)C1.
What is the InChIKey of (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The InChIKey is UXBQGNLGNVZELQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-5-16(4)24-20(28)17-7-6-12-27(14-17)22(30)26-19-10-8-18(9-11-19)25-21(29)23-13-15(2)3/h8-11,15-17H,5-7,12-14H2,1-4H3,(H,24,28)(H,26,30)(H2,23,25,29)/t16-,17-/m0/s1.
What are the key properties of (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 95116201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).