4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid

C29H50N6O10 — CID 176682005

IUPAC4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(NCCCC(=O)O)C(=O)N1CCN(C(=O)C(CCCCCNC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CC1
InChIInChI=1S/C29H50N6O10/c30-14-4-3-7-21(31-16-6-9-25(38)39)28(44)34-17-19-35(20-18-34)29(45)22(33-24(37)11-13-27(42)43)8-2-1-5-15-32-23(36)10-12-26(40)41/h21-22,31H,1-20,30H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyWKZHXROGOFPNGR-UHFFFAOYSA-N
MW642.75 g/mol
LogP-0.50
Rot. Bonds24

About 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid

4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid (PubChem CID 176682005) has the molecular formula C29H50N6O10 and a molecular weight of 642.75 g/mol. Its IUPAC name is 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid
PubChem CID176682005
Molecular FormulaC29H50N6O10
Molecular Weight642.75 g/mol
Exact Mass642.36
IUPAC Name4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(NCCCC(=O)O)C(=O)N1CCN(C(=O)C(CCCCCNC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CC1
InChIInChI=1S/C29H50N6O10/c30-14-4-3-7-21(31-16-6-9-25(38)39)28(44)34-17-19-35(20-18-34)29(45)22(33-24(37)11-13-27(42)43)8-2-1-5-15-32-23(36)10-12-26(40)41/h21-22,31H,1-20,30H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyWKZHXROGOFPNGR-UHFFFAOYSA-N
XLogP-0.50
TPSA248.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 5-0.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
2-(6-aminohexylamino)decanedioic acid
CID 140815288
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170257166
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667
6-(5-aminopentanoylamino)hexanoic acid;ethane
CID 144538701
11-(5-aminopentanoylamino)undecanoic acid;ethane
CID 170598390
6-[[(2S)-5-amino-1,5-dioxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-N-[3-(diaminomethylideneamino)propyl]hexanamide
CID 54197449
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid (CID 176682005) is 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid is NCCCCC(NCCCC(=O)O)C(=O)N1CCN(C(=O)C(CCCCCNC(=O)CCC(=O)O)NC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid?
The InChIKey is WKZHXROGOFPNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N6O10/c30-14-4-3-7-21(31-16-6-9-25(38)39)28(44)34-17-19-35(20-18-34)29(45)22(33-24(37)11-13-27(42)43)8-2-1-5-15-32-23(36)10-12-26(40)41/h21-22,31H,1-20,30H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid?
4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid has a molecular weight of 642.75 g/mol, XLogP of -0.50, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[6-amino-2-(3-carboxypropylamino)hexanoyl]piperazin-1-yl]-6-(3-carboxypropanoylamino)-7-oxoheptyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 176682005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).