(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide

C22H35N5O — CID 154969292

IUPAC(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](NCc1ccccn1)C(=O)NCC#CCNCCCNC1CCCCC1
InChIInChI=1S/C22H35N5O/c1-19(27-18-21-12-5-6-15-25-21)22(28)26-16-8-7-13-23-14-9-17-24-20-10-3-2-4-11-20/h5-6,12,15,19-20,23-24,27H,2-4,9-11,13-14,16-18H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyRBUQBDMQVLDMJN-IBGZPJMESA-N
MW385.56 g/mol
LogP1.58
Rot. Bonds11

About (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide

(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 154969292) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide
PubChem CID154969292
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](NCc1ccccn1)C(=O)NCC#CCNCCCNC1CCCCC1
InChIInChI=1S/C22H35N5O/c1-19(27-18-21-12-5-6-15-25-21)22(28)26-16-8-7-13-23-14-9-17-24-20-10-3-2-4-11-20/h5-6,12,15,19-20,23-24,27H,2-4,9-11,13-14,16-18H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyRBUQBDMQVLDMJN-IBGZPJMESA-N
XLogP1.58
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969404
(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969408
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
(1S)-1-cycloheptyl-N-(pyridin-2-ylmethyl)ethanamine
CID 81391298
3-(cycloheptylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023192
N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
CID 154969306
N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethylamino)propanamide
CID 43084599
(1R)-1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206944
1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206943
(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969304
N-[2-(cycloheptylamino)ethyl]-3-pyridin-2-ylpropanamide
CID 81485895
N-pentan-2-yl-2-(pyridin-2-ylmethylamino)propanamide
CID 43112506

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide?
The IUPAC name of (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide (CID 154969292) is (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide?
The canonical SMILES for (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide is C[C@H](NCc1ccccn1)C(=O)NCC#CCNCCCNC1CCCCC1.
What is the InChIKey of (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide?
The InChIKey is RBUQBDMQVLDMJN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N5O/c1-19(27-18-21-12-5-6-15-25-21)22(28)26-16-8-7-13-23-14-9-17-24-20-10-3-2-4-11-20/h5-6,12,15,19-20,23-24,27H,2-4,9-11,13-14,16-18H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide?
(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 385.56 g/mol, XLogP of 1.58, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 154969292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).