5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C26H43N7O6 — CID 18307676

IUPAC5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C26H43N7O6/c27-14-6-4-10-18(29)23(35)33-21(16-17-8-2-1-3-9-17)25(37)31-19(11-5-7-15-28)24(36)32-20(26(38)39)12-13-22(30)34/h1-3,8-9,18-21H,4-7,10-16,27-29H2,(H2,30,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39)
InChIKeyZXIWVVZQNSZYEH-UHFFFAOYSA-N
MW549.67 g/mol
LogP-1.38
Rot. Bonds20

About 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 18307676) has the molecular formula C26H43N7O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
PubChem CID18307676
Molecular FormulaC26H43N7O6
Molecular Weight549.67 g/mol
Exact Mass549.33
IUPAC Name5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C26H43N7O6/c27-14-6-4-10-18(29)23(35)33-21(16-17-8-2-1-3-9-17)25(37)31-19(11-5-7-15-28)24(36)32-20(26(38)39)12-13-22(30)34/h1-3,8-9,18-21H,4-7,10-16,27-29H2,(H2,30,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39)
InChIKeyZXIWVVZQNSZYEH-UHFFFAOYSA-N
XLogP-1.38
TPSA245.75 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 5-1.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18481421
6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18482086
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18307583
4-amino-5-[[6-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697251
5-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22656733
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 10234017
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18482046
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18304740
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18299669
2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22654706

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 18307676) is 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZXIWVVZQNSZYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O6/c27-14-6-4-10-18(29)23(35)33-21(16-17-8-2-1-3-9-17)25(37)31-19(11-5-7-15-28)24(36)32-20(26(38)39)12-13-22(30)34/h1-3,8-9,18-21H,4-7,10-16,27-29H2,(H2,30,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39).
What are the key properties of 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 549.67 g/mol, XLogP of -1.38, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18307676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).