1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C16H29N7O5 — CID 18235401

IUPAC1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H29N7O5/c1-9(17)13(25)21-8-12(24)22-10(4-2-6-20-16(18)19)14(26)23-7-3-5-11(23)15(27)28/h9-11H,2-8,17H2,1H3,(H,21,25)(H,22,24)(H,27,28)(H4,18,19,20)
InChIKeySDVZVDYZQRGUNW-UHFFFAOYSA-N
MW399.45 g/mol
LogP-2.94
Rot. Bonds10

About 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18235401) has the molecular formula C16H29N7O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18235401
Molecular FormulaC16H29N7O5
Molecular Weight399.45 g/mol
Exact Mass399.22
IUPAC Name1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H29N7O5/c1-9(17)13(25)21-8-12(24)22-10(4-2-6-20-16(18)19)14(26)23-7-3-5-11(23)15(27)28/h9-11H,2-8,17H2,1H3,(H,21,25)(H,22,24)(H,27,28)(H4,18,19,20)
InChIKeySDVZVDYZQRGUNW-UHFFFAOYSA-N
XLogP-2.94
TPSA206.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
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'}

Analyze 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18479594
1-[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18235595
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 70512907
1-[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233070
1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18235671
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131726098
(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175846399
1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 5052388
(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25167105
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18750827
1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 22461958

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 18235401) is 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SDVZVDYZQRGUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O5/c1-9(17)13(25)21-8-12(24)22-10(4-2-6-20-16(18)19)14(26)23-7-3-5-11(23)15(27)28/h9-11H,2-8,17H2,1H3,(H,21,25)(H,22,24)(H,27,28)(H4,18,19,20).
What are the key properties of 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of -2.94, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18235401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).