3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen

C34H45N5O4 — CID 177166745

IUPAC3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen
SMILESCCCC(=O)NCCCC(=O)Nc1cccc(C(=O)N[C@H](C(=O)N2CC=CCC2Cc2cccnc2)c2ccccc2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C34H39N5O4.3H2/c1-2-11-30(40)36-20-10-18-31(41)37-28-16-8-15-27(23-28)33(42)38-32(26-13-4-3-5-14-26)34(43)39-21-7-6-17-29(39)22-25-12-9-19-35-24-25;;;/h3-9,12-16,19,23-24,29,32H,2,10-11,17-18,20-22H2,1H3,(H,36,40)(H,37,41)(H,38,42);3*1H/t29?,32-;;;/m0.../s1
InChIKeyRBYAIWZXKVMGDI-FOGPRFMZSA-N
MW587.77 g/mol
LogP5.33
Rot. Bonds13

About 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen

3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen (PubChem CID 177166745) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen
PubChem CID177166745
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen
SMILESCCCC(=O)NCCCC(=O)Nc1cccc(C(=O)N[C@H](C(=O)N2CC=CCC2Cc2cccnc2)c2ccccc2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C34H39N5O4.3H2/c1-2-11-30(40)36-20-10-18-31(41)37-28-16-8-15-27(23-28)33(42)38-32(26-13-4-3-5-14-26)34(43)39-21-7-6-17-29(39)22-25-12-9-19-35-24-25;;;/h3-9,12-16,19,23-24,29,32H,2,10-11,17-18,20-22H2,1H3,(H,36,40)(H,37,41)(H,38,42);3*1H/t29?,32-;;;/m0.../s1
InChIKeyRBYAIWZXKVMGDI-FOGPRFMZSA-N
XLogP5.33
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660524
3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660556
3-(butanoylamino)-N-[1-oxo-1-(2-quinolin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 162371146
N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide
CID 163817110
3-(cyclobutanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660580
N-[4-oxo-4-(pyridin-3-ylamino)butyl]benzamide
CID 39761141
N-(3-acetylphenyl)-3-pyridin-3-ylpropanamide
CID 9209643
N-(1-phenylethyl)-3-(tetradecanoylamino)benzamide
CID 54791898
N-[2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]-4-pyridin-3-ylbutanamide
CID 110626227
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
CID 43878143
3-[3-(3-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795602
N-(2-phenylethyl)-N'-pyridin-3-ylbutanediamide
CID 51362474

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen?
The IUPAC name of 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen (CID 177166745) is 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen.
What is the SMILES notation for 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen?
The canonical SMILES for 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen is CCCC(=O)NCCCC(=O)Nc1cccc(C(=O)N[C@H](C(=O)N2CC=CCC2Cc2cccnc2)c2ccccc2)c1.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen?
The InChIKey is RBYAIWZXKVMGDI-FOGPRFMZSA-N. The full InChI is InChI=1S/C34H39N5O4.3H2/c1-2-11-30(40)36-20-10-18-31(41)37-28-16-8-15-27(23-28)33(42)38-32(26-13-4-3-5-14-26)34(43)39-21-7-6-17-29(39)22-25-12-9-19-35-24-25;;;/h3-9,12-16,19,23-24,29,32H,2,10-11,17-18,20-22H2,1H3,(H,36,40)(H,37,41)(H,38,42);3*1H/t29?,32-;;;/m0.../s1.
What are the key properties of 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen?
3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen has a molecular weight of 587.77 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen is sourced from PubChem (CID 177166745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).