(2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide

C20H30N4O4 — CID 59065683

IUPAC(2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide
SMILESC[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H30N4O4/c1-14(10-11-17(22)25)19(27)24-16(9-5-6-12-21)18(26)20(28)23-13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,21H2,1H3,(H2,22,25)(H,23,28)(H,24,27)/t14-,16-/m0/s1
InChIKeyWAGFLRLQUFMZIO-HOCLYGCPSA-N
MW390.48 g/mol
LogP0.39
Rot. Bonds13

About (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide

(2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide (PubChem CID 59065683) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide
PubChem CID59065683
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name(2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide
SMILESC[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H30N4O4/c1-14(10-11-17(22)25)19(27)24-16(9-5-6-12-21)18(26)20(28)23-13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,21H2,1H3,(H2,22,25)(H,23,28)(H,24,27)/t14-,16-/m0/s1
InChIKeyWAGFLRLQUFMZIO-HOCLYGCPSA-N
XLogP0.39
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide
CID 23393715
(2R)-5-amino-2-[(5-amino-2-methylpentanoyl)amino]-5-oxopentanoic acid
CID 107830220
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18749754
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18299669
5-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18481421
5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 18307676
6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18482086
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18296066
2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22654706
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
CID 166628472
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18480988

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide?
The IUPAC name of (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide (CID 59065683) is (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide.
What is the SMILES notation for (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide?
The canonical SMILES for (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide is C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide?
The InChIKey is WAGFLRLQUFMZIO-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-14(10-11-17(22)25)19(27)24-16(9-5-6-12-21)18(26)20(28)23-13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,21H2,1H3,(H2,22,25)(H,23,28)(H,24,27)/t14-,16-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide?
(2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide has a molecular weight of 390.48 g/mol, XLogP of 0.39, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]-2-methylpentanediamide is sourced from PubChem (CID 59065683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).