(3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide

C29H37N5O2 — CID 139822156

IUPAC(3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide
SMILESNCCC[C@H]1CN(C(=O)NCc2ccc3ccccc3c2)CCN1C(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C29H37N5O2/c30-16-6-11-26-21-33(29(36)32-20-23-12-14-24-9-4-5-10-25(24)19-23)17-18-34(26)28(35)27(31)15-13-22-7-2-1-3-8-22/h1-5,7-10,12,14,19,26-27H,6,11,13,15-18,20-21,30-31H2,(H,32,36)/t26-,27-/m0/s1
InChIKeyHWMDRTLZXVFIMZ-SVBPBHIXSA-N
MW487.65 g/mol
LogP3.26
Rot. Bonds9

About (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide

(3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 139822156) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide
PubChem CID139822156
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name(3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide
SMILESNCCC[C@H]1CN(C(=O)NCc2ccc3ccccc3c2)CCN1C(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C29H37N5O2/c30-16-6-11-26-21-33(29(36)32-20-23-12-14-24-9-4-5-10-25(24)19-23)17-18-34(26)28(35)27(31)15-13-22-7-2-1-3-8-22/h1-5,7-10,12,14,19,26-27H,6,11,13,15-18,20-21,30-31H2,(H,32,36)/t26-,27-/m0/s1
InChIKeyHWMDRTLZXVFIMZ-SVBPBHIXSA-N
XLogP3.26
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminopropyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654539
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
4-(2-amino-3-phenylpropanoyl)-N-benzylpiperazine-1-carboxamide
CID 4040755
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969
4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
CID 142686003
3-(2-aminoethyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654576
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 69168710
2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 142966122
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide (CID 139822156) is (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide is NCCC[C@H]1CN(C(=O)NCc2ccc3ccccc3c2)CCN1C(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is HWMDRTLZXVFIMZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H37N5O2/c30-16-6-11-26-21-33(29(36)32-20-23-12-14-24-9-4-5-10-25(24)19-23)17-18-34(26)28(35)27(31)15-13-22-7-2-1-3-8-22/h1-5,7-10,12,14,19,26-27H,6,11,13,15-18,20-21,30-31H2,(H,32,36)/t26-,27-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide?
(3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-amino-4-phenylbutanoyl]-3-(3-aminopropyl)-N-(naphthalen-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 139822156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).