5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C22H41N11O6 — CID 18246100

IUPAC5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H41N11O6/c23-12(4-1-9-29-21(25)26)19(37)33-11-3-6-15(33)18(36)31-13(5-2-10-30-22(27)28)17(35)32-14(20(38)39)7-8-16(24)34/h12-15H,1-11,23H2,(H2,24,34)(H,31,36)(H,32,35)(H,38,39)(H4,25,26,29)(H4,27,28,30)
InChIKeyQJQWPBBLBZSMJL-UHFFFAOYSA-N
MW555.64 g/mol
LogP-4.27
Rot. Bonds17

About 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18246100) has the molecular formula C22H41N11O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID18246100
Molecular FormulaC22H41N11O6
Molecular Weight555.64 g/mol
Exact Mass555.32
IUPAC Name5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H41N11O6/c23-12(4-1-9-29-21(25)26)19(37)33-11-3-6-15(33)18(36)31-13(5-2-10-30-22(27)28)17(35)32-14(20(38)39)7-8-16(24)34/h12-15H,1-11,23H2,(H2,24,34)(H,31,36)(H,32,35)(H,38,39)(H4,25,26,29)(H4,27,28,30)
InChIKeyQJQWPBBLBZSMJL-UHFFFAOYSA-N
XLogP-4.27
TPSA313.72 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 5-4.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18246195
5-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18260098
6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 18482385
5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid
CID 22657683
5-amino-2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18750713
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18246158
4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18246188
6-amino-2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 22698209
2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid
CID 18482393
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18246395
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19999139
5-amino-2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18233261

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 18246100) is 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is QJQWPBBLBZSMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N11O6/c23-12(4-1-9-29-21(25)26)19(37)33-11-3-6-15(33)18(36)31-13(5-2-10-30-22(27)28)17(35)32-14(20(38)39)7-8-16(24)34/h12-15H,1-11,23H2,(H2,24,34)(H,31,36)(H,32,35)(H,38,39)(H4,25,26,29)(H4,27,28,30).
What are the key properties of 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 555.64 g/mol, XLogP of -4.27, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18246100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).