2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H42N10O5S — CID 19999139

IUPAC2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H42N10O5S/c1-38-12-8-13(23)19(35)32-11-4-7-16(32)18(34)30-14(5-2-9-28-21(24)25)17(33)31-15(20(36)37)6-3-10-29-22(26)27/h13-16H,2-12,23H2,1H3,(H,30,34)(H,31,33)(H,36,37)(H4,24,25,28)(H4,26,27,29)
InChIKeyALHJQARVURXISM-UHFFFAOYSA-N
MW558.71 g/mol
LogP-2.78
Rot. Bonds17

About 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19999139) has the molecular formula C22H42N10O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID19999139
Molecular FormulaC22H42N10O5S
Molecular Weight558.71 g/mol
Exact Mass558.31
IUPAC Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H42N10O5S/c1-38-12-8-13(23)19(35)32-11-4-7-16(32)18(34)30-14(5-2-9-28-21(24)25)17(33)31-15(20(36)37)6-3-10-29-22(26)27/h13-16H,2-12,23H2,1H3,(H,30,34)(H,31,33)(H,36,37)(H4,24,25,28)(H4,26,27,29)
InChIKeyALHJQARVURXISM-UHFFFAOYSA-N
XLogP-2.78
TPSA270.63 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 5-2.78
H-Bond Donors ≤ 58
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

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145457041
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19999199
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742941
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 19999138
1-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19999152
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18259554
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18310922
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742183
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18297031
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18246100
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-[[5-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19999244

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19999139) is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is ALHJQARVURXISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N10O5S/c1-38-12-8-13(23)19(35)32-11-4-7-16(32)18(34)30-14(5-2-9-28-21(24)25)17(33)31-15(20(36)37)6-3-10-29-22(26)27/h13-16H,2-12,23H2,1H3,(H,30,34)(H,31,33)(H,36,37)(H4,24,25,28)(H4,26,27,29).
What are the key properties of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 558.71 g/mol, XLogP of -2.78, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19999139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).