2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

C17H31N7O2 — CID 22387285

IUPAC2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C#N
InChIInChI=1S/C17H31N7O2/c1-3-11(2)14(16(26)24-9-5-6-12(24)10-18)23-15(25)13(19)7-4-8-22-17(20)21/h11-14H,3-9,19H2,1-2H3,(H,23,25)(H4,20,21,22)
InChIKeyQWZOSTWQOAAJNU-UHFFFAOYSA-N
MW365.48 g/mol
LogP-0.59
Rot. Bonds9

About 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 22387285) has the molecular formula C17H31N7O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID22387285
Molecular FormulaC17H31N7O2
Molecular Weight365.48 g/mol
Exact Mass365.25
IUPAC Name2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C#N
InChIInChI=1S/C17H31N7O2/c1-3-11(2)14(16(26)24-9-5-6-12(24)10-18)23-15(25)13(19)7-4-8-22-17(20)21/h11-14H,3-9,19H2,1-2H3,(H,23,25)(H4,20,21,22)
InChIKeyQWZOSTWQOAAJNU-UHFFFAOYSA-N
XLogP-0.59
TPSA163.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18244381
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18244379
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18244375
1-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18245080
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18244306
2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18236435
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18242396
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18501396
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18244885
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22651966
1-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18243239
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18246221

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 22387285) is 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide is CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C#N.
What is the InChIKey of 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is QWZOSTWQOAAJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2/c1-3-11(2)14(16(26)24-9-5-6-12(24)10-18)23-15(25)13(19)7-4-8-22-17(20)21/h11-14H,3-9,19H2,1-2H3,(H,23,25)(H4,20,21,22).
What are the key properties of 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?
2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 365.48 g/mol, XLogP of -0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2-cyanopyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 22387285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).