(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

C22H25ClN6O2 — CID 156653755

IUPAC(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H25ClN6O2/c1-15(28-22(31)19(24)9-7-16-5-3-2-4-6-16)21(30)26-12-17-11-18(23)8-10-20(17)29-14-25-13-27-29/h2-6,8,10-11,13-15,19H,7,9,12,24H2,1H3,(H,26,30)(H,28,31)/t15-,19+/m0/s1
InChIKeyFFZUUEQNBZQZQW-HNAYVOBHSA-N
MW440.94 g/mol
LogP2.00
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 156653755) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID156653755
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H25ClN6O2/c1-15(28-22(31)19(24)9-7-16-5-3-2-4-6-16)21(30)26-12-17-11-18(23)8-10-20(17)29-14-25-13-27-29/h2-6,8,10-11,13-15,19H,7,9,12,24H2,1H3,(H,26,30)(H,28,31)/t15-,19+/m0/s1
InChIKeyFFZUUEQNBZQZQW-HNAYVOBHSA-N
XLogP2.00
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 156653755) is (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is FFZUUEQNBZQZQW-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-15(28-22(31)19(24)9-7-16-5-3-2-4-6-16)21(30)26-12-17-11-18(23)8-10-20(17)29-14-25-13-27-29/h2-6,8,10-11,13-15,19H,7,9,12,24H2,1H3,(H,26,30)(H,28,31)/t15-,19+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 440.94 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 156653755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).