1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C17H32N6O4 — CID 133113209

IUPAC1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H32N6O4/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-8-4-6-13(23)16(26)27/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t11-,12-,13?/m1/s1
InChIKeyIBMVEYRWAWIOTN-ZNRZSNADSA-N
MW384.48 g/mol
LogP-1.03
Rot. Bonds10

About 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 133113209) has the molecular formula C17H32N6O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID133113209
Molecular FormulaC17H32N6O4
Molecular Weight384.48 g/mol
Exact Mass384.25
IUPAC Name1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H32N6O4/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-8-4-6-13(23)16(26)27/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t11-,12-,13?/m1/s1
InChIKeyIBMVEYRWAWIOTN-ZNRZSNADSA-N
XLogP-1.03
TPSA177.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
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

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175831171
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 70512907
1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18480790
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(3-amino-3-oxopropanoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;dihydrochloride
CID 88604878
1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 69399782
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10649420
1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18241523
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18248534
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22703921
1-[5-(diaminomethylideneamino)-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22700603
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18246919
1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22701003

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 133113209) is 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IBMVEYRWAWIOTN-ZNRZSNADSA-N. The full InChI is InChI=1S/C17H32N6O4/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-8-4-6-13(23)16(26)27/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t11-,12-,13?/m1/s1.
What are the key properties of 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of -1.03, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 133113209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).