4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

C23H30N6O3 — CID 163447079

IUPAC4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CC(C(=O)NCc2ccnc(N)c2)N(C(=O)C(N)CCc2ccccc2)C1
InChIInChI=1S/C23H30N6O3/c1-15(30)28-18-12-20(22(31)27-13-17-9-10-26-21(25)11-17)29(14-18)23(32)19(24)8-7-16-5-3-2-4-6-16/h2-6,9-11,18-20H,7-8,12-14,24H2,1H3,(H2,25,26)(H,27,31)(H,28,30)
InChIKeyBDKRVKWHKYBMCD-UHFFFAOYSA-N
MW438.53 g/mol
LogP0.35
Rot. Bonds8

About 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 163447079) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID163447079
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CC(C(=O)NCc2ccnc(N)c2)N(C(=O)C(N)CCc2ccccc2)C1
InChIInChI=1S/C23H30N6O3/c1-15(30)28-18-12-20(22(31)27-13-17-9-10-26-21(25)11-17)29(14-18)23(32)19(24)8-7-16-5-3-2-4-6-16/h2-6,9-11,18-20H,7-8,12-14,24H2,1H3,(H2,25,26)(H,27,31)(H,28,30)
InChIKeyBDKRVKWHKYBMCD-UHFFFAOYSA-N
XLogP0.35
TPSA143.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 167175940
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide
CID 165163663
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 139822149
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163331
1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 162449960

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 163447079) is 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(=O)NC1CC(C(=O)NCc2ccnc(N)c2)N(C(=O)C(N)CCc2ccccc2)C1.
What is the InChIKey of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BDKRVKWHKYBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15(30)28-18-12-20(22(31)27-13-17-9-10-26-21(25)11-17)29(14-18)23(32)19(24)8-7-16-5-3-2-4-6-16/h2-6,9-11,18-20H,7-8,12-14,24H2,1H3,(H2,25,26)(H,27,31)(H,28,30).
What are the key properties of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163447079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).