2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C32H44N6O9 — CID 167387078

IUPAC2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccc3ccncc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C32H44N6O9/c33-17-19-4-8-22(9-5-19)28(41)36-26(16-20-6-7-21-12-14-34-18-23(21)15-20)29(42)35-13-2-1-3-24(30(43)44)37-32(47)38-25(31(45)46)10-11-27(39)40/h6-7,12,14-15,18-19,22,24-26H,1-5,8-11,13,16-17,33H2,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H2,37,38,47)
InChIKeyGXRNUZKJNCDFHG-UHFFFAOYSA-N
MW656.74 g/mol
LogP1.38
Rot. Bonds18

About 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 167387078) has the molecular formula C32H44N6O9 and a molecular weight of 656.74 g/mol. Its IUPAC name is 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID167387078
Molecular FormulaC32H44N6O9
Molecular Weight656.74 g/mol
Exact Mass656.32
IUPAC Name2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccc3ccncc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C32H44N6O9/c33-17-19-4-8-22(9-5-19)28(41)36-26(16-20-6-7-21-12-14-34-18-23(21)15-20)29(42)35-13-2-1-3-24(30(43)44)37-32(47)38-25(31(45)46)10-11-27(39)40/h6-7,12,14-15,18-19,22,24-26H,1-5,8-11,13,16-17,33H2,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H2,37,38,47)
InChIKeyGXRNUZKJNCDFHG-UHFFFAOYSA-N
XLogP1.38
TPSA250.14 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 51.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167494925
(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 166794657
(2S)-2-[[(1S)-5-[[2-[[4-[[[(2S)-2-[(6-amino-6-oxohexanoyl)amino]-6-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 175947484
2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 138664708
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175635217
(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175947479
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175744700
3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid
CID 167642301
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171843668

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 167387078) is 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCC1CCC(C(=O)NC(Cc2ccc3ccncc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is GXRNUZKJNCDFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O9/c33-17-19-4-8-22(9-5-19)28(41)36-26(16-20-6-7-21-12-14-34-18-23(21)15-20)29(42)35-13-2-1-3-24(30(43)44)37-32(47)38-25(31(45)46)10-11-27(39)40/h6-7,12,14-15,18-19,22,24-26H,1-5,8-11,13,16-17,33H2,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H2,37,38,47).
What are the key properties of 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 656.74 g/mol, XLogP of 1.38, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167387078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).