(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide

C24H33N3O3S — CID 159158440

IUPAC(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
SMILESCC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)C[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C24H33N3O3S/c1-2-20(21(28)16-19(24(26)30)6-3-4-14-25)27-23(29)13-10-17-8-11-18(12-9-17)22-7-5-15-31-22/h5,7-9,11-12,15,19-20H,2-4,6,10,13-14,16,25H2,1H3,(H2,26,30)(H,27,29)/t19-,20+/m1/s1
InChIKeyMQZSEFMBQGCDPA-UXHICEINSA-N
MW443.61 g/mol
LogP3.43
Rot. Bonds14

About (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide

(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide (PubChem CID 159158440) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide.

Molecular Properties

Compound Name(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
PubChem CID159158440
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
SMILESCC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)C[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C24H33N3O3S/c1-2-20(21(28)16-19(24(26)30)6-3-4-14-25)27-23(29)13-10-17-8-11-18(12-9-17)22-7-5-15-31-22/h5,7-9,11-12,15,19-20H,2-4,6,10,13-14,16,25H2,1H3,(H2,26,30)(H,27,29)/t19-,20+/m1/s1
InChIKeyMQZSEFMBQGCDPA-UXHICEINSA-N
XLogP3.43
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
CID 157118782
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991512
5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
CID 157228668
(5S)-4-oxo-5-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]heptanamide
CID 159584062
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 123606799
(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
CID 153273103

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide?
The IUPAC name of (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide (CID 159158440) is (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide.
What is the SMILES notation for (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide?
The canonical SMILES for (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide is CC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)C[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide?
The InChIKey is MQZSEFMBQGCDPA-UXHICEINSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-2-20(21(28)16-19(24(26)30)6-3-4-14-25)27-23(29)13-10-17-8-11-18(12-9-17)22-7-5-15-31-22/h5,7-9,11-12,15,19-20H,2-4,6,10,13-14,16,25H2,1H3,(H2,26,30)(H,27,29)/t19-,20+/m1/s1.
What are the key properties of (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide?
(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide has a molecular weight of 443.61 g/mol, XLogP of 3.43, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide is sourced from PubChem (CID 159158440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).