benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride

C18H28ClN3O4 — CID 6603095

IUPACbenzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O.Cl
InChIInChI=1S/C18H27N3O4.ClH/c1-3-12(2)16(19)18(24)21-14(17(20)23)9-10-15(22)25-11-13-7-5-4-6-8-13;/h4-8,12,14,16H,3,9-11,19H2,1-2H3,(H2,20,23)(H,21,24);1H
InChIKeyAPHYLJWDMISOHI-UHFFFAOYSA-N
MW385.89 g/mol
LogP1.28
Rot. Bonds10

About benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride

benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride (PubChem CID 6603095) has the molecular formula C18H28ClN3O4 and a molecular weight of 385.89 g/mol. Its IUPAC name is benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride
PubChem CID6603095
Molecular FormulaC18H28ClN3O4
Molecular Weight385.89 g/mol
Exact Mass385.18
IUPAC Namebenzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O.Cl
InChIInChI=1S/C18H27N3O4.ClH/c1-3-12(2)16(19)18(24)21-14(17(20)23)9-10-15(22)25-11-13-7-5-4-6-8-13;/h4-8,12,14,16H,3,9-11,19H2,1-2H3,(H2,20,23)(H,21,24);1H
InChIKeyAPHYLJWDMISOHI-UHFFFAOYSA-N
XLogP1.28
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride?
The IUPAC name of benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride (CID 6603095) is benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride is CCC(C)C(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O.Cl.
What is the InChIKey of benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride?
The InChIKey is APHYLJWDMISOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4.ClH/c1-3-12(2)16(19)18(24)21-14(17(20)23)9-10-15(22)25-11-13-7-5-4-6-8-13;/h4-8,12,14,16H,3,9-11,19H2,1-2H3,(H2,20,23)(H,21,24);1H.
What are the key properties of benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride?
benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 6603095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).