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

C19H32ClN5O4S — CID 88731386

IUPAC(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(C(=O)[C@@H](N)CC(C)C)[C@H](C=O)CCCN=C(N)N)cc1.Cl
InChIInChI=1S/C19H31N5O4S.ClH/c1-13(2)11-17(20)18(26)24(15(12-25)5-4-10-23-19(21)22)29(27,28)16-8-6-14(3)7-9-16;/h6-9,12-13,15,17H,4-5,10-11,20H2,1-3H3,(H4,21,22,23);1H/t15-,17-;/m0./s1
InChIKeyNAVUAHWMRSCBBM-NBLXOJGSSA-N
MW462.02 g/mol
LogP0.93
Rot. Bonds11

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

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride (PubChem CID 88731386) has the molecular formula C19H32ClN5O4S and a molecular weight of 462.02 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
PubChem CID88731386
Molecular FormulaC19H32ClN5O4S
Molecular Weight462.02 g/mol
Exact Mass461.19
IUPAC Name(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(C(=O)[C@@H](N)CC(C)C)[C@H](C=O)CCCN=C(N)N)cc1.Cl
InChIInChI=1S/C19H31N5O4S.ClH/c1-13(2)11-17(20)18(26)24(15(12-25)5-4-10-23-19(21)22)29(27,28)16-8-6-14(3)7-9-16;/h6-9,12-13,15,17H,4-5,10-11,20H2,1-3H3,(H4,21,22,23);1H/t15-,17-;/m0./s1
InChIKeyNAVUAHWMRSCBBM-NBLXOJGSSA-N
XLogP0.93
TPSA161.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 50.93
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-naphthalen-1-ylsulfonylpentanamide;hydrochloride
CID 88731029
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
CID 88731301
2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 118276301
(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-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
CID 22802145
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-N-nitropentanamide
CID 54411499
(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride
CID 119807203
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride (CID 88731386) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride is Cc1ccc(S(=O)(=O)N(C(=O)[C@@H](N)CC(C)C)[C@H](C=O)CCCN=C(N)N)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride?
The InChIKey is NAVUAHWMRSCBBM-NBLXOJGSSA-N. The full InChI is InChI=1S/C19H31N5O4S.ClH/c1-13(2)11-17(20)18(26)24(15(12-25)5-4-10-23-19(21)22)29(27,28)16-8-6-14(3)7-9-16;/h6-9,12-13,15,17H,4-5,10-11,20H2,1-3H3,(H4,21,22,23);1H/t15-,17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride?
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride has a molecular weight of 462.02 g/mol, XLogP of 0.93, 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-(4-methylphenyl)sulfonylpentanamide;hydrochloride is sourced from PubChem (CID 88731386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).