(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide

C21H26ClN7O — CID 167844941

IUPAC(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide
SMILESC[C@H](NC[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C21H26ClN7O/c1-15(24-13-19(23)9-7-16-5-3-2-4-6-16)21(30)25-12-17-11-18(22)8-10-20(17)29-14-26-27-28-29/h2-6,8,10-11,14-15,19,24H,7,9,12-13,23H2,1H3,(H,25,30)/t15-,19+/m0/s1
InChIKeyRHUHMSCVOPAVTG-HNAYVOBHSA-N
MW427.94 g/mol
LogP1.87
Rot. Bonds10

About (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide

(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide (PubChem CID 167844941) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide
PubChem CID167844941
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide
SMILESC[C@H](NC[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C21H26ClN7O/c1-15(24-13-19(23)9-7-16-5-3-2-4-6-16)21(30)25-12-17-11-18(22)8-10-20(17)29-14-26-27-28-29/h2-6,8,10-11,14-15,19,24H,7,9,12-13,23H2,1H3,(H,25,30)/t15-,19+/m0/s1
InChIKeyRHUHMSCVOPAVTG-HNAYVOBHSA-N
XLogP1.87
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide with MolForge

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Related Compounds

N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10165288
N-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10230057
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 44333061
N1-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 51003506
N-(4-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 1477643
2-(3-chloro-1-hydroxy-6-imino-2-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
CID 10385934
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide
CID 25166808
methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 25167018
methyl N-[4-[2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate
CID 57976350
methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 59401924
methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 59401978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide (CID 167844941) is (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide is C[C@H](NC[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is RHUHMSCVOPAVTG-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-15(24-13-19(23)9-7-16-5-3-2-4-6-16)21(30)25-12-17-11-18(22)8-10-20(17)29-14-26-27-28-29/h2-6,8,10-11,14-15,19,24H,7,9,12-13,23H2,1H3,(H,25,30)/t15-,19+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide?
(2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 427.94 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-4-phenylbutyl]amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 167844941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).