(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride

C20H32ClN5O4 — CID 88731301

IUPAC(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccccc1O)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C20H31N5O4.ClH/c1-13(2)10-16(21)19(29)25(15(12-26)7-5-9-24-20(22)23)18(28)11-14-6-3-4-8-17(14)27;/h3-4,6,8,12-13,15-16,27H,5,7,9-11,21H2,1-2H3,(H4,22,23,24);1H/t15-,16-;/m0./s1
InChIKeyMXGANVIMINSSCR-MOGJOVFKSA-N
MW441.96 g/mol
LogP0.71
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride (PubChem CID 88731301) has the molecular formula C20H32ClN5O4 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
PubChem CID88731301
Molecular FormulaC20H32ClN5O4
Molecular Weight441.96 g/mol
Exact Mass441.21
IUPAC Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccccc1O)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C20H31N5O4.ClH/c1-13(2)10-16(21)19(29)25(15(12-26)7-5-9-24-20(22)23)18(28)11-14-6-3-4-8-17(14)27;/h3-4,6,8,12-13,15-16,27H,5,7,9-11,21H2,1-2H3,(H4,22,23,24);1H/t15-,16-;/m0./s1
InChIKeyMXGANVIMINSSCR-MOGJOVFKSA-N
XLogP0.71
TPSA165.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
CID 54439233
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
CID 88731029
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride
CID 88731474
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride
CID 88731396
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
CID 54411499
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
CID 54063362
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane
CID 87743939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride (CID 88731301) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccccc1O)[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]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride?
The InChIKey is MXGANVIMINSSCR-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H31N5O4.ClH/c1-13(2)10-16(21)19(29)25(15(12-26)7-5-9-24-20(22)23)18(28)11-14-6-3-4-8-17(14)27;/h3-4,6,8,12-13,15-16,27H,5,7,9-11,21H2,1-2H3,(H4,22,23,24);1H/t15-,16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 88731301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).