4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C21H39N7O6 — CID 18308069

IUPAC4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C21H39N7O6/c22-9-3-1-6-13(24)20(32)28-11-5-8-16(28)19(31)26-14(7-2-4-10-23)18(30)27-15(21(33)34)12-17(25)29/h13-16H,1-12,22-24H2,(H2,25,29)(H,26,31)(H,27,30)(H,33,34)
InChIKeyUHRCQTYDWYWEQP-UHFFFAOYSA-N
MW485.59 g/mol
LogP-2.51
Rot. Bonds16

About 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18308069) has the molecular formula C21H39N7O6 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID18308069
Molecular FormulaC21H39N7O6
Molecular Weight485.59 g/mol
Exact Mass485.30
IUPAC Name4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C21H39N7O6/c22-9-3-1-6-13(24)20(32)28-11-5-8-16(28)19(31)26-14(7-2-4-10-23)18(30)27-15(21(33)34)12-17(25)29/h13-16H,1-12,22-24H2,(H2,25,29)(H,26,31)(H,27,30)(H,33,34)
InChIKeyUHRCQTYDWYWEQP-UHFFFAOYSA-N
XLogP-2.51
TPSA236.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 5-2.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[[6-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18482576
4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18308088
6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 22657972
6-amino-2-[[4-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 19999169
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134826325
2-[[5-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18307972
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
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
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
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18246195

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18308069) is 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is UHRCQTYDWYWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O6/c22-9-3-1-6-13(24)20(32)28-11-5-8-16(28)19(31)26-14(7-2-4-10-23)18(30)27-15(21(33)34)12-17(25)29/h13-16H,1-12,22-24H2,(H2,25,29)(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 485.59 g/mol, XLogP of -2.51, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18308069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).