ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate

C24H34N2O3 — CID 58929441

IUPACethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate
SMILESCCOC(=O)CC[C@@H](CC1=CCC=N1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C24H34N2O3/c1-2-29-24(28)17-16-22(19-21-14-10-18-25-21)26-23(27)15-9-4-3-6-11-20-12-7-5-8-13-20/h5,7-8,12-14,18,22H,2-4,6,9-11,15-17,19H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyINAONYBLZZQWIR-QFIPXVFZSA-N
MW398.55 g/mol
LogP4.76
Rot. Bonds14

About ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate

ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate (PubChem CID 58929441) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate
PubChem CID58929441
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nameethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate
SMILESCCOC(=O)CC[C@@H](CC1=CCC=N1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C24H34N2O3/c1-2-29-24(28)17-16-22(19-21-14-10-18-25-21)26-23(27)15-9-4-3-6-11-20-12-7-5-8-13-20/h5,7-8,12-14,18,22H,2-4,6,9-11,15-17,19H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyINAONYBLZZQWIR-QFIPXVFZSA-N
XLogP4.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
CID 91026852
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
ethyl 4-(2-phenylethylamino)pentanoate
CID 67423841
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid
CID 69413790
diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
CID 20531207

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate?
The IUPAC name of ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate (CID 58929441) is ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate.
What is the SMILES notation for ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate?
The canonical SMILES for ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate is CCOC(=O)CC[C@@H](CC1=CCC=N1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate?
The InChIKey is INAONYBLZZQWIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-2-29-24(28)17-16-22(19-21-14-10-18-25-21)26-23(27)15-9-4-3-6-11-20-12-7-5-8-13-20/h5,7-8,12-14,18,22H,2-4,6,9-11,15-17,19H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate?
ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate has a molecular weight of 398.55 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(7-phenylheptanoylamino)-5-(3H-pyrrol-5-yl)pentanoate is sourced from PubChem (CID 58929441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).