1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

C23H38ClN3O2 — CID 140775956

IUPAC1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESCC1CCC(C(C)C)C(C[C@H](Cc2ccccc2)NC(=O)[C@H](C)N)(C(N)=O)C1.Cl
InChIInChI=1S/C23H37N3O2.ClH/c1-15(2)20-11-10-16(3)13-23(20,22(25)28)14-19(26-21(27)17(4)24)12-18-8-6-5-7-9-18;/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H2,25,28)(H,26,27);1H/t16?,17-,19-,20?,23?;/m0./s1
InChIKeyKKLKCNVPZJXQTF-OICWCNNGSA-N
MW424.03 g/mol
LogP3.44
Rot. Bonds8

About 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 140775956) has the molecular formula C23H38ClN3O2 and a molecular weight of 424.03 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
PubChem CID140775956
Molecular FormulaC23H38ClN3O2
Molecular Weight424.03 g/mol
Exact Mass423.27
IUPAC Name1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESCC1CCC(C(C)C)C(C[C@H](Cc2ccccc2)NC(=O)[C@H](C)N)(C(N)=O)C1.Cl
InChIInChI=1S/C23H37N3O2.ClH/c1-15(2)20-11-10-16(3)13-23(20,22(25)28)14-19(26-21(27)17(4)24)12-18-8-6-5-7-9-18;/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H2,25,28)(H,26,27);1H/t16?,17-,19-,20?,23?;/m0./s1
InChIKeyKKLKCNVPZJXQTF-OICWCNNGSA-N
XLogP3.44
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1-phenylpentan-2-yl)propanamide
CID 119317190
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 66831554
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 66599643
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 101012552
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-amino-2-(oxan-4-yl)-N-(1-phenylpentan-2-yl)acetamide;hydrochloride
CID 120791991
(2S)-2-amino-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 14837100
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (CID 140775956) is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is CC1CCC(C(C)C)C(C[C@H](Cc2ccccc2)NC(=O)[C@H](C)N)(C(N)=O)C1.Cl.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is KKLKCNVPZJXQTF-OICWCNNGSA-N. The full InChI is InChI=1S/C23H37N3O2.ClH/c1-15(2)20-11-10-16(3)13-23(20,22(25)28)14-19(26-21(27)17(4)24)12-18-8-6-5-7-9-18;/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H2,25,28)(H,26,27);1H/t16?,17-,19-,20?,23?;/m0./s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 424.03 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 140775956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).