(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride

C26H39ClN4O3S — CID 70479725

IUPAC(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@@H](N)C(=O)NCC(=O)N([C@@H](Cc1ccccc1)C(N)=O)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C26H38N4O3S.ClH/c1-34-8-7-21(27)25(33)29-16-23(31)30(22(24(28)32)12-17-5-3-2-4-6-17)26-13-18-9-19(14-26)11-20(10-18)15-26;/h2-6,18-22H,7-16,27H2,1H3,(H2,28,32)(H,29,33);1H/t18?,19?,20?,21-,22+,26?;/m1./s1
InChIKeyBVIQLDUJRMSMGE-YNMBPSTOSA-N
MW523.14 g/mol
LogP2.50
Rot. Bonds11

About (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride

(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 70479725) has the molecular formula C26H39ClN4O3S and a molecular weight of 523.14 g/mol. Its IUPAC name is (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride
PubChem CID70479725
Molecular FormulaC26H39ClN4O3S
Molecular Weight523.14 g/mol
Exact Mass522.24
IUPAC Name(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@@H](N)C(=O)NCC(=O)N([C@@H](Cc1ccccc1)C(N)=O)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C26H38N4O3S.ClH/c1-34-8-7-21(27)25(33)29-16-23(31)30(22(24(28)32)12-17-5-3-2-4-6-17)26-13-18-9-19(14-26)11-20(10-18)15-26;/h2-6,18-22H,7-16,27H2,1H3,(H2,28,32)(H,29,33);1H/t18?,19?,20?,21-,22+,26?;/m1./s1
InChIKeyBVIQLDUJRMSMGE-YNMBPSTOSA-N
XLogP2.50
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.14
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride
CID 70479305
(2S)-2-amino-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119304508
(2S)-2-amino-N-(1-cyclopropyl-2-phenylethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119331086
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-amino-N-[(1-benzylcyclobutyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119345260
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18313302
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19998786
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18310393
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19998860
(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
CID 119329650
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride (CID 70479725) is (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@@H](N)C(=O)NCC(=O)N([C@@H](Cc1ccccc1)C(N)=O)C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is BVIQLDUJRMSMGE-YNMBPSTOSA-N. The full InChI is InChI=1S/C26H38N4O3S.ClH/c1-34-8-7-21(27)25(33)29-16-23(31)30(22(24(28)32)12-17-5-3-2-4-6-17)26-13-18-9-19(14-26)11-20(10-18)15-26;/h2-6,18-22H,7-16,27H2,1H3,(H2,28,32)(H,29,33);1H/t18?,19?,20?,21-,22+,26?;/m1./s1.
What are the key properties of (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride?
(2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 523.14 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[1-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-amino-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 70479725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).