(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride

C17H27Cl2N5OS — CID 119890522

IUPAC(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C17H25N5OS.2ClH/c1-24-11-9-15(18)17(23)20-10-5-6-13-12-16(19)22(21-13)14-7-3-2-4-8-14;;/h2-4,7-8,12,15H,5-6,9-11,18-19H2,1H3,(H,20,23);2*1H/t15-;;/m0../s1
InChIKeyKENUFUMPKLRKTN-CKUXDGONSA-N
MW420.41 g/mol
LogP2.43
Rot. Bonds9

About (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride

(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride (PubChem CID 119890522) has the molecular formula C17H27Cl2N5OS and a molecular weight of 420.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride
PubChem CID119890522
Molecular FormulaC17H27Cl2N5OS
Molecular Weight420.41 g/mol
Exact Mass419.13
IUPAC Name(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C17H25N5OS.2ClH/c1-24-11-9-15(18)17(23)20-10-5-6-13-12-16(19)22(21-13)14-7-3-2-4-8-14;;/h2-4,7-8,12,15H,5-6,9-11,18-19H2,1H3,(H,20,23);2*1H/t15-;;/m0../s1
InChIKeyKENUFUMPKLRKTN-CKUXDGONSA-N
XLogP2.43
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylpentanamide;dihydrochloride
CID 119890586
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide;dihydrochloride
CID 119890552
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-methylbutanamide
CID 119890553
3-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-phenylpropanamide
CID 119890535
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(methylamino)propanamide
CID 119890557
1-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]cyclopentane-1-carboxamide
CID 119890537
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-2-(2-propan-2-ylphenoxy)butanamide
CID 86894026
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119890544
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-3-piperidin-4-ylbutanamide
CID 119890563
N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120647153
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
CID 119322592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride (CID 119890522) is (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride is CSCC[C@H](N)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride?
The InChIKey is KENUFUMPKLRKTN-CKUXDGONSA-N. The full InChI is InChI=1S/C17H25N5OS.2ClH/c1-24-11-9-15(18)17(23)20-10-5-6-13-12-16(19)22(21-13)14-7-3-2-4-8-14;;/h2-4,7-8,12,15H,5-6,9-11,18-19H2,1H3,(H,20,23);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride?
(2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride has a molecular weight of 420.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(5-amino-1-phenylpyrazol-3-yl)propyl]-4-methylsulfanylbutanamide;dihydrochloride is sourced from PubChem (CID 119890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).