(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide

C21H23ClN6O2 — CID 153286727

IUPAC(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
SMILESC[C@H](C(=O)NCc1cc(Cl)ccc1-n1cnnn1)C(CCc1ccccc1)C(N)=O
InChIInChI=1S/C21H23ClN6O2/c1-14(18(20(23)29)9-7-15-5-3-2-4-6-15)21(30)24-12-16-11-17(22)8-10-19(16)28-13-25-26-27-28/h2-6,8,10-11,13-14,18H,7,9,12H2,1H3,(H2,23,29)(H,24,30)/t14-,18?/m0/s1
InChIKeyXNBMMNHKZNZAFB-PIVQAISJSA-N
MW426.91 g/mol
LogP2.30
Rot. Bonds9

About (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide

(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide (PubChem CID 153286727) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide.

Molecular Properties

Compound Name(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
PubChem CID153286727
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
SMILESC[C@H](C(=O)NCc1cc(Cl)ccc1-n1cnnn1)C(CCc1ccccc1)C(N)=O
InChIInChI=1S/C21H23ClN6O2/c1-14(18(20(23)29)9-7-15-5-3-2-4-6-15)21(30)24-12-16-11-17(22)8-10-19(16)28-13-25-26-27-28/h2-6,8,10-11,13-14,18H,7,9,12H2,1H3,(H2,23,29)(H,24,30)/t14-,18?/m0/s1
InChIKeyXNBMMNHKZNZAFB-PIVQAISJSA-N
XLogP2.30
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 39894608
2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide
CID 59401994
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]-4,4-dimethylpentanamide
CID 58760153
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 59402204
(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide
CID 163680105
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154106
2-chloro-N-[(2S)-4-phenylbutan-2-yl]-5-(tetrazol-1-yl)benzamide
CID 42569153
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017500

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
The IUPAC name of (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide (CID 153286727) is (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide.
What is the SMILES notation for (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
The canonical SMILES for (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide is C[C@H](C(=O)NCc1cc(Cl)ccc1-n1cnnn1)C(CCc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
The InChIKey is XNBMMNHKZNZAFB-PIVQAISJSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-14(18(20(23)29)9-7-15-5-3-2-4-6-15)21(30)24-12-16-11-17(22)8-10-19(16)28-13-25-26-27-28/h2-6,8,10-11,13-14,18H,7,9,12H2,1H3,(H2,23,29)(H,24,30)/t14-,18?/m0/s1.
What are the key properties of (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide has a molecular weight of 426.91 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide is sourced from PubChem (CID 153286727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).