2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide

C26H35N5O2 — CID 151511352

IUPAC2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide
SMILESNCC(=O)N[C@@H]1CN[C@@H](C(=O)C(Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C26H35N5O2/c27-17-25(32)29-22-16-23(28-18-22)26(33)24(15-20-7-3-1-4-8-20)31-13-11-30(12-14-31)19-21-9-5-2-6-10-21/h1-10,22-24,28H,11-19,27H2,(H,29,32)/t22-,23+,24?/m0/s1
InChIKeyPSNRMUQDCCDYDR-XAGPSQNTSA-N
MW449.60 g/mol
LogP0.79
Rot. Bonds9

About 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide

2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide (PubChem CID 151511352) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide
PubChem CID151511352
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide
SMILESNCC(=O)N[C@@H]1CN[C@@H](C(=O)C(Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C26H35N5O2/c27-17-25(32)29-22-16-23(28-18-22)26(33)24(15-20-7-3-1-4-8-20)31-13-11-30(12-14-31)19-21-9-5-2-6-10-21/h1-10,22-24,28H,11-19,27H2,(H,29,32)/t22-,23+,24?/m0/s1
InChIKeyPSNRMUQDCCDYDR-XAGPSQNTSA-N
XLogP0.79
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176445
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
(2S,4R)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carboxylic acid;(4-phenylphenyl)methanamine
CID 70177018
2-(4-benzylpiperazin-1-yl)-N-(2-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 120599363
4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688
(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
CID 70290974
2-(4-benzylpiperazin-1-yl)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 24593623
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
4-[(2-aminoacetyl)amino]-N-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 22458586
4-[(2-aminoacetyl)amino]-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 21341689
2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]acetamide
CID 124692107
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119872735

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide (CID 151511352) is 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide is NCC(=O)N[C@@H]1CN[C@@H](C(=O)C(Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide?
The InChIKey is PSNRMUQDCCDYDR-XAGPSQNTSA-N. The full InChI is InChI=1S/C26H35N5O2/c27-17-25(32)29-22-16-23(28-18-22)26(33)24(15-20-7-3-1-4-8-20)31-13-11-30(12-14-31)19-21-9-5-2-6-10-21/h1-10,22-24,28H,11-19,27H2,(H,29,32)/t22-,23+,24?/m0/s1.
What are the key properties of 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide?
2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,5R)-5-[2-(4-benzylpiperazin-1-yl)-3-phenylpropanoyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 151511352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).