2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C20H33N5O7 — CID 18308129

IUPAC2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O7/c21-8-2-1-5-12(22)18(29)25-10-4-7-15(25)19(30)24-9-3-6-14(24)17(28)23-13(20(31)32)11-16(26)27/h12-15H,1-11,21-22H2,(H,23,28)(H,26,27)(H,31,32)
InChIKeyKTSJCZDSAMHLBR-UHFFFAOYSA-N
MW455.51 g/mol
LogP-1.53
Rot. Bonds11

About 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18308129) has the molecular formula C20H33N5O7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
PubChem CID18308129
Molecular FormulaC20H33N5O7
Molecular Weight455.51 g/mol
Exact Mass455.24
IUPAC Name2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O7/c21-8-2-1-5-12(22)18(29)25-10-4-7-15(25)19(30)24-9-3-6-14(24)17(28)23-13(20(31)32)11-16(26)27/h12-15H,1-11,21-22H2,(H,23,28)(H,26,27)(H,31,32)
InChIKeyKTSJCZDSAMHLBR-UHFFFAOYSA-N
XLogP-1.53
TPSA196.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic 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

6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18260362
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18307991
4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18308069
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 134825099
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252324
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18307929
6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18297288
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252313

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18308129) is 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NCCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The InChIKey is KTSJCZDSAMHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O7/c21-8-2-1-5-12(22)18(29)25-10-4-7-15(25)19(30)24-9-3-6-14(24)17(28)23-13(20(31)32)11-16(26)27/h12-15H,1-11,21-22H2,(H,23,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 455.51 g/mol, XLogP of -1.53, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 18308129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).