(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

C24H30N2O3 — CID 95091271

IUPAC(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccccc1)CO2
InChIInChI=1S/C24H30N2O3/c1-2-3-11-23(27)26-21-12-13-22-19(16-21)15-20(17-29-22)24(28)25-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-13,16,20H,2-3,7,10-11,14-15,17H2,1H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyWTDGILCXLDHGCC-FQEVSTJZSA-N
MW394.52 g/mol
LogP4.12
Rot. Bonds9

About (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091271) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091271
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccccc1)CO2
InChIInChI=1S/C24H30N2O3/c1-2-3-11-23(27)26-21-12-13-22-19(16-21)15-20(17-29-22)24(28)25-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-13,16,20H,2-3,7,10-11,14-15,17H2,1H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyWTDGILCXLDHGCC-FQEVSTJZSA-N
XLogP4.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-6-(pentanoylamino)-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091266
(3R)-6-(2,2-dimethylpropanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091355
(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091269
(3R)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091270
(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091127
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
CID 95091078
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
N-[(4-methylphenyl)methyl]-6-(propanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123403
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
(3S)-N-(3-methoxypropyl)-6-[(4-methylbenzoyl)amino]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091055
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091271) is (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is CCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCc1ccccc1)CO2.
What is the InChIKey of (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WTDGILCXLDHGCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-2-3-11-23(27)26-21-12-13-22-19(16-21)15-20(17-29-22)24(28)25-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-13,16,20H,2-3,7,10-11,14-15,17H2,1H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).