(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride

C15H20ClN3O3 — CID 129319301

IUPAC(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCCN)ccc12.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-9-7-14(19)21-13-8-10(4-5-11(9)13)18-15(20)12(17)3-2-6-16;/h4-5,7-8,12H,2-3,6,16-17H2,1H3,(H,18,20);1H/t12-;/m0./s1
InChIKeyNLCHHFCGQYGJOA-YDALLXLXSA-N
MW325.80 g/mol
LogP1.53
Rot. Bonds5

About (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride

(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride (PubChem CID 129319301) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
PubChem CID129319301
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCCN)ccc12.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-9-7-14(19)21-13-8-10(4-5-11(9)13)18-15(20)12(17)3-2-6-16;/h4-5,7-8,12H,2-3,6,16-17H2,1H3,(H,18,20);1H/t12-;/m0./s1
InChIKeyNLCHHFCGQYGJOA-YDALLXLXSA-N
XLogP1.53
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
CID 74889748
N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide
CID 11294835
tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 112758124
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 175691460
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994
9H-fluoren-9-ylmethyl N-[5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 172882951
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 112758122

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride?
The IUPAC name of (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride (CID 129319301) is (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride?
The canonical SMILES for (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride is Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCCN)ccc12.Cl.
What is the InChIKey of (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride?
The InChIKey is NLCHHFCGQYGJOA-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-9-7-14(19)21-13-8-10(4-5-11(9)13)18-15(20)12(17)3-2-6-16;/h4-5,7-8,12H,2-3,6,16-17H2,1H3,(H,18,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride?
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride is sourced from PubChem (CID 129319301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).