(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride

C18H32Cl2N4O2 — CID 67941864

IUPAC(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(N)CCCN.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/c1-12(2)16(17(23)14(20)9-6-10-19)22-18(24)15(21)11-13-7-4-3-5-8-13;;/h3-5,7-8,12,14-16H,6,9-11,19-21H2,1-2H3,(H,22,24);2*1H/t14?,15-,16-;;/m0../s1
InChIKeyBOTFVNYOFQCJHG-XBIHZYTKSA-N
MW407.39 g/mol
LogP1.18
Rot. Bonds10

About (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride

(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride (PubChem CID 67941864) has the molecular formula C18H32Cl2N4O2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride
PubChem CID67941864
Molecular FormulaC18H32Cl2N4O2
Molecular Weight407.39 g/mol
Exact Mass406.19
IUPAC Name(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(N)CCCN.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/c1-12(2)16(17(23)14(20)9-6-10-19)22-18(24)15(21)11-13-7-4-3-5-8-13;;/h3-5,7-8,12,14-16H,6,9-11,19-21H2,1-2H3,(H,22,24);2*1H/t14?,15-,16-;;/m0../s1
InChIKeyBOTFVNYOFQCJHG-XBIHZYTKSA-N
XLogP1.18
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18310173
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18306543
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18307725
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 10396587
2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22057688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride (CID 67941864) is (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)C(N)CCCN.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is BOTFVNYOFQCJHG-XBIHZYTKSA-N. The full InChI is InChI=1S/C18H30N4O2.2ClH/c1-12(2)16(17(23)14(20)9-6-10-19)22-18(24)15(21)11-13-7-4-3-5-8-13;;/h3-5,7-8,12,14-16H,6,9-11,19-21H2,1-2H3,(H,22,24);2*1H/t14?,15-,16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride?
(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 407.39 g/mol, XLogP of 1.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 67941864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).