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

C17H29N5O7 — CID 18307991

IUPAC2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O7/c18-6-2-1-4-10(19)16(27)22-7-3-5-12(22)15(26)20-9-13(23)21-11(17(28)29)8-14(24)25/h10-12H,1-9,18-19H2,(H,20,26)(H,21,23)(H,24,25)(H,28,29)
InChIKeyCOGAQZUVHBCJFZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP-2.41
Rot. Bonds12

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

2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18307991) has the molecular formula C17H29N5O7 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
PubChem CID18307991
Molecular FormulaC17H29N5O7
Molecular Weight415.45 g/mol
Exact Mass415.21
IUPAC Name2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O7/c18-6-2-1-4-10(19)16(27)22-7-3-5-12(22)15(26)20-9-13(23)21-11(17(28)29)8-14(24)25/h10-12H,1-9,18-19H2,(H,20,26)(H,21,23)(H,24,25)(H,28,29)
InChIKeyCOGAQZUVHBCJFZ-UHFFFAOYSA-N
XLogP-2.41
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 5-2.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid
CID 18238282
2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18308129
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-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18490385
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 16733171
3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252233
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18742856
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18482498
4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18308069
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18305174

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid (CID 18307991) is 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid is NCCCCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is COGAQZUVHBCJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O7/c18-6-2-1-4-10(19)16(27)22-7-3-5-12(22)15(26)20-9-13(23)21-11(17(28)29)8-14(24)25/h10-12H,1-9,18-19H2,(H,20,26)(H,21,23)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 415.45 g/mol, XLogP of -2.41, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18307991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).