(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride

C17H23Cl2N5O — CID 119958004

IUPAC(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCC(Cn1ccnc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.Cl
InChIInChI=1S/C17H21N5O.2ClH/c1-12(10-22-7-6-19-11-22)21-17(23)15(18)8-13-9-20-16-5-3-2-4-14(13)16;;/h2-7,9,11-12,15,20H,8,10,18H2,1H3,(H,21,23);2*1H/t12?,15-;;/m0../s1
InChIKeyOOXGJLSNUBQQEW-SAGBWDNISA-N
MW384.31 g/mol
LogP2.28
Rot. Bonds6

About (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride

(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride (PubChem CID 119958004) has the molecular formula C17H23Cl2N5O and a molecular weight of 384.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
PubChem CID119958004
Molecular FormulaC17H23Cl2N5O
Molecular Weight384.31 g/mol
Exact Mass383.13
IUPAC Name(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCC(Cn1ccnc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.Cl
InChIInChI=1S/C17H21N5O.2ClH/c1-12(10-22-7-6-19-11-22)21-17(23)15(18)8-13-9-20-16-5-3-2-4-14(13)16;;/h2-7,9,11-12,15,20H,8,10,18H2,1H3,(H,21,23);2*1H/t12?,15-;;/m0../s1
InChIKeyOOXGJLSNUBQQEW-SAGBWDNISA-N
XLogP2.28
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
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CID 104910967
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide
CID 104864210
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2S)-2-amino-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
2-amino-3-(1H-indol-3-yl)-N-(2-methyltetrazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride (CID 119958004) is (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride is CC(Cn1ccnc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The InChIKey is OOXGJLSNUBQQEW-SAGBWDNISA-N. The full InChI is InChI=1S/C17H21N5O.2ClH/c1-12(10-22-7-6-19-11-22)21-17(23)15(18)8-13-9-20-16-5-3-2-4-14(13)16;;/h2-7,9,11-12,15,20H,8,10,18H2,1H3,(H,21,23);2*1H/t12?,15-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride has a molecular weight of 384.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119958004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).