(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide

C21H40N8O3 — CID 24983850

IUPAC(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIInChI=1S/C21H40N8O3/c22-10-2-1-7-15(23)19(31)29-14-6-9-17(29)20(32)28-13-5-8-16(28)18(30)26-11-3-4-12-27-21(24)25/h15-17H,1-14,22-23H2,(H,26,30)(H4,24,25,27)/t15-,16-,17-/m0/s1
InChIKeyQGLYOZBPYKBKHT-ULQDDVLXSA-N
MW452.60 g/mol
LogP-1.41
Rot. Bonds12

About (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide (PubChem CID 24983850) has the molecular formula C21H40N8O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
PubChem CID24983850
Molecular FormulaC21H40N8O3
Molecular Weight452.60 g/mol
Exact Mass452.32
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIInChI=1S/C21H40N8O3/c22-10-2-1-7-15(23)19(31)29-14-6-9-17(29)20(32)28-13-5-8-16(28)18(30)26-11-3-4-12-27-21(24)25/h15-17H,1-14,22-23H2,(H,26,30)(H4,24,25,27)/t15-,16-,17-/m0/s1
InChIKeyQGLYOZBPYKBKHT-ULQDDVLXSA-N
XLogP-1.41
TPSA186.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 11001956
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10255286
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18308129
(2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22846220
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
2-[[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18246295
2-[[1-[4-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123406355
4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18246214
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18246230
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18308048
2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123435867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide (CID 24983850) is (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide is NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
The InChIKey is QGLYOZBPYKBKHT-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H40N8O3/c22-10-2-1-7-15(23)19(31)29-14-6-9-17(29)20(32)28-13-5-8-16(28)18(30)26-11-3-4-12-27-21(24)25/h15-17H,1-14,22-23H2,(H,26,30)(H4,24,25,27)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of -1.41, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).