(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride

C21H39ClN6O3 — CID 22854955

IUPAC(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C1CCCCC1)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C21H38N6O3.ClH/c1-15(24-2)19(29)26-13-7-11-18(26)20(30)27(16-8-4-3-5-9-16)17(14-28)10-6-12-25-21(22)23;/h14-18,24H,3-13H2,1-2H3,(H4,22,23,25);1H/t15-,17-,18-;/m0./s1
InChIKeyYRZGWURMHQHXCF-OOAIBONUSA-N
MW459.04 g/mol
LogP0.79
Rot. Bonds10

About (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 22854955) has the molecular formula C21H39ClN6O3 and a molecular weight of 459.04 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID22854955
Molecular FormulaC21H39ClN6O3
Molecular Weight459.04 g/mol
Exact Mass458.28
IUPAC Name(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C1CCCCC1)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C21H38N6O3.ClH/c1-15(24-2)19(29)26-13-7-11-18(26)20(30)27(16-8-4-3-5-9-16)17(14-28)10-6-12-25-21(22)23;/h14-18,24H,3-13H2,1-2H3,(H4,22,23,25);1H/t15-,17-,18-;/m0./s1
InChIKeyYRZGWURMHQHXCF-OOAIBONUSA-N
XLogP0.79
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.04
LogP ≤ 50.79
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

(3S)-3-amino-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(4-methylpentanoyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 57041364
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 54465286
(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15341983
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18240932
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18240817
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18246919
tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 54518853
1-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18242920
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70459466
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240803

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 22854955) is (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C1CCCCC1)[C@H](C=O)CCCN=C(N)N.Cl.
What is the InChIKey of (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YRZGWURMHQHXCF-OOAIBONUSA-N. The full InChI is InChI=1S/C21H38N6O3.ClH/c1-15(24-2)19(29)26-13-7-11-18(26)20(30)27(16-8-4-3-5-9-16)17(14-28)10-6-12-25-21(22)23;/h14-18,24H,3-13H2,1-2H3,(H4,22,23,25);1H/t15-,17-,18-;/m0./s1.
What are the key properties of (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 459.04 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 22854955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).