(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

C13H25N7O3 — CID 11001956

IUPAC(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C13H25N7O3/c14-8(3-1-5-18-13(16)17)12(23)20-6-2-4-9(20)11(22)19-7-10(15)21/h8-9H,1-7,14H2,(H2,15,21)(H,19,22)(H4,16,17,18)/t8-,9-/m0/s1
InChIKeyZHHVGVJRMITVNH-IUCAKERBSA-N
MW327.39 g/mol
LogP-3.04
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 11001956) has the molecular formula C13H25N7O3 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID11001956
Molecular FormulaC13H25N7O3
Molecular Weight327.39 g/mol
Exact Mass327.20
IUPAC Name(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C13H25N7O3/c14-8(3-1-5-18-13(16)17)12(23)20-6-2-4-9(20)11(22)19-7-10(15)21/h8-9H,1-7,14H2,(H2,15,21)(H,19,22)(H4,16,17,18)/t8-,9-/m0/s1
InChIKeyZHHVGVJRMITVNH-IUCAKERBSA-N
XLogP-3.04
TPSA182.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-3.04
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

4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18246214
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18246230
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxamide
CID 14081823
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18246227
5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 18482495
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18246221
(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
CID 24983850
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18246456
3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247190
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18246187
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18246100

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (CID 11001956) is (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZHHVGVJRMITVNH-IUCAKERBSA-N. The full InChI is InChI=1S/C13H25N7O3/c14-8(3-1-5-18-13(16)17)12(23)20-6-2-4-9(20)11(22)19-7-10(15)21/h8-9H,1-7,14H2,(H2,15,21)(H,19,22)(H4,16,17,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 327.39 g/mol, XLogP of -3.04, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11001956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).