(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride

C18H31ClN6O2 — CID 88731396

IUPAC(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(Cc1cccnc1)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C18H30N6O2.ClH/c1-13(2)9-16(19)17(26)24(11-14-5-3-7-22-10-14)15(12-25)6-4-8-23-18(20)21;/h3,5,7,10,12-13,15-16H,4,6,8-9,11,19H2,1-2H3,(H4,20,21,23);1H/t15-,16-;/m0./s1
InChIKeyKGZQWZROEJZABC-MOGJOVFKSA-N
MW398.94 g/mol
LogP0.83
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride (PubChem CID 88731396) has the molecular formula C18H31ClN6O2 and a molecular weight of 398.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride
PubChem CID88731396
Molecular FormulaC18H31ClN6O2
Molecular Weight398.94 g/mol
Exact Mass398.22
IUPAC Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(Cc1cccnc1)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C18H30N6O2.ClH/c1-13(2)9-16(19)17(26)24(11-14-5-3-7-22-10-14)15(12-25)6-4-8-23-18(20)21;/h3,5,7,10,12-13,15-16H,4,6,8-9,11,19H2,1-2H3,(H4,20,21,23);1H/t15-,16-;/m0./s1
InChIKeyKGZQWZROEJZABC-MOGJOVFKSA-N
XLogP0.83
TPSA140.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
CID 88731301
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
CID 88731029
2-amino-N-propan-2-yl-N-(pyridin-3-ylmethyl)hexanamide
CID 54873824
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
CID 54439233
2-amino-3-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 54873763
2-amino-4-methyl-N-(2-pyridin-3-ylethyl)pentanamide
CID 60913916
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
CID 54411499
3-amino-N-methyl-N-(pyridin-3-ylmethyl)butanamide;dihydrochloride
CID 119958236
(2S)-2-amino-3-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pentanamide
CID 61174279
2-amino-N-methyl-N-(pyridin-3-ylmethyl)butanediamide
CID 54928060
(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
CID 39350700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride (CID 88731396) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)N(Cc1cccnc1)[C@H](C=O)CCCN=C(N)N.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride?
The InChIKey is KGZQWZROEJZABC-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H30N6O2.ClH/c1-13(2)9-16(19)17(26)24(11-14-5-3-7-22-10-14)15(12-25)6-4-8-23-18(20)21;/h3,5,7,10,12-13,15-16H,4,6,8-9,11,19H2,1-2H3,(H4,20,21,23);1H/t15-,16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 0.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride is sourced from PubChem (CID 88731396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).