2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid

C23H34N4O4S — CID 67586372

IUPAC2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(NCC(=O)N1CCCC1)C(=O)CNCc1cccc(C2CC2)c1
InChIInChI=1S/C23H34N4O4S/c1-32-12-9-20(23(30)31)27(25-16-21(28)26-10-2-3-11-26)22(29)15-24-14-17-5-4-6-19(13-17)18-7-8-18/h4-6,13,18,20,24-25H,2-3,7-12,14-16H2,1H3,(H,30,31)
InChIKeySFXKYTFZOQTEEE-UHFFFAOYSA-N
MW462.62 g/mol
LogP1.82
Rot. Bonds13

About 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67586372) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid
PubChem CID67586372
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(NCC(=O)N1CCCC1)C(=O)CNCc1cccc(C2CC2)c1
InChIInChI=1S/C23H34N4O4S/c1-32-12-9-20(23(30)31)27(25-16-21(28)26-10-2-3-11-26)22(29)15-24-14-17-5-4-6-19(13-17)18-7-8-18/h4-6,13,18,20,24-25H,2-3,7-12,14-16H2,1H3,(H,30,31)
InChIKeySFXKYTFZOQTEEE-UHFFFAOYSA-N
XLogP1.82
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 70179907
N-[(3-cyclopropylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 79983696
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
1-cyclopentyl-N-[(3-cyclopropylphenyl)methyl]methanamine
CID 79978912
1-cyclobutyl-N-[(3-cyclopropylphenyl)methyl]methanamine
CID 79979705
N-[(3-cyclopropylphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 79979264
4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
CID 23108845
2-[(3-cyclopropylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 79969385
(3R)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891138

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid (CID 67586372) is 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(NCC(=O)N1CCCC1)C(=O)CNCc1cccc(C2CC2)c1.
What is the InChIKey of 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SFXKYTFZOQTEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-32-12-9-20(23(30)31)27(25-16-21(28)26-10-2-3-11-26)22(29)15-24-14-17-5-4-6-19(13-17)18-7-8-18/h4-6,13,18,20,24-25H,2-3,7-12,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 462.62 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).