(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride

C22H32ClN5O4S — CID 88731029

IUPAC(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N([C@H](C=O)CCCN=C(N)N)S(=O)(=O)c1cccc2ccccc12.Cl
InChIInChI=1S/C22H31N5O4S.ClH/c1-15(2)13-19(23)21(29)27(17(14-28)9-6-12-26-22(24)25)32(30,31)20-11-5-8-16-7-3-4-10-18(16)20;/h3-5,7-8,10-11,14-15,17,19H,6,9,12-13,23H2,1-2H3,(H4,24,25,26);1H/t17-,19-;/m0./s1
InChIKeyYOHQYFMUVKFGOV-QQTWVUFVSA-N
MW498.05 g/mol
LogP1.77
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride (PubChem CID 88731029) has the molecular formula C22H32ClN5O4S and a molecular weight of 498.05 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
PubChem CID88731029
Molecular FormulaC22H32ClN5O4S
Molecular Weight498.05 g/mol
Exact Mass497.19
IUPAC Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N([C@H](C=O)CCCN=C(N)N)S(=O)(=O)c1cccc2ccccc12.Cl
InChIInChI=1S/C22H31N5O4S.ClH/c1-15(2)13-19(23)21(29)27(17(14-28)9-6-12-26-22(24)25)32(30,31)20-11-5-8-16-7-3-4-10-18(16)20;/h3-5,7-8,10-11,14-15,17,19H,6,9,12-13,23H2,1-2H3,(H4,24,25,26);1H/t17-,19-;/m0./s1
InChIKeyYOHQYFMUVKFGOV-QQTWVUFVSA-N
XLogP1.77
TPSA161.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 51.77
H-Bond Donors ≤ 53
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-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
(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-[(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-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
CID 54439233
2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide
CID 115684041
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
CID 54411499
N-methyl-N-(4-methylpentan-2-yl)naphthalene-1-sulfonamide
CID 114795824
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10415062
N-propan-2-ylnaphthalene-1-sulfonohydrazide
CID 141255188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride (CID 88731029) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)N([C@H](C=O)CCCN=C(N)N)S(=O)(=O)c1cccc2ccccc12.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride?
The InChIKey is YOHQYFMUVKFGOV-QQTWVUFVSA-N. The full InChI is InChI=1S/C22H31N5O4S.ClH/c1-15(2)13-19(23)21(29)27(17(14-28)9-6-12-26-22(24)25)32(30,31)20-11-5-8-16-7-3-4-10-18(16)20;/h3-5,7-8,10-11,14-15,17,19H,6,9,12-13,23H2,1-2H3,(H4,24,25,26);1H/t17-,19-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride has a molecular weight of 498.05 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 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]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride is sourced from PubChem (CID 88731029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).