5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate

C67H85N13O14 — CID 160796568

IUPAC5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
SMILESO=C(CCCCN(Cc1ccccn1)Cc1ccccn1)ON1C(=O)CCC1=O.O=C(O)CCCCN(Cc1ccccn1)Cc1ccccn1.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C29H40N6O8.C21H24N4O4.C17H21N3O2/c36-25(12-4-8-18-35(19-21-9-1-5-15-30-21)20-22-10-2-6-16-31-22)32-17-7-3-11-23(27(39)40)33-29(43)34-24(28(41)42)13-14-26(37)38;26-19-10-11-20(27)25(19)29-21(28)9-3-6-14-24(15-17-7-1-4-12-22-17)16-18-8-2-5-13-23-18;21-17(22)9-3-6-12-20(13-15-7-1-4-10-18-15)14-16-8-2-5-11-19-16/h1-2,5-6,9-10,15-16,23-24H,3-4,7-8,11-14,17-20H2,(H,32,36)(H,37,38)(H,39,40)(H,41,42)(H2,33,34,43);1-2,4-5,7-8,12-13H,3,6,9-11,14-16H2;1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,21,22)/t23-,24-;;/m0../s1
InChIKeySCNDHGUHNJFZOI-WLKYSPGFSA-N
MW1296.49 g/mol
LogP7.00
Rot. Bonds40

About 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate

5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate (PubChem CID 160796568) has the molecular formula C67H85N13O14 and a molecular weight of 1296.49 g/mol. Its IUPAC name is 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate.

Molecular Properties

Compound Name5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
PubChem CID160796568
Molecular FormulaC67H85N13O14
Molecular Weight1296.49 g/mol
Exact Mass1295.63
IUPAC Name5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
SMILESO=C(CCCCN(Cc1ccccn1)Cc1ccccn1)ON1C(=O)CCC1=O.O=C(O)CCCCN(Cc1ccccn1)Cc1ccccn1.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C29H40N6O8.C21H24N4O4.C17H21N3O2/c36-25(12-4-8-18-35(19-21-9-1-5-15-30-21)20-22-10-2-6-16-31-22)32-17-7-3-11-23(27(39)40)33-29(43)34-24(28(41)42)13-14-26(37)38;26-19-10-11-20(27)25(19)29-21(28)9-3-6-14-24(15-17-7-1-4-12-22-17)16-18-8-2-5-13-23-18;21-17(22)9-3-6-12-20(13-15-7-1-4-10-18-15)14-16-8-2-5-11-19-16/h1-2,5-6,9-10,15-16,23-24H,3-4,7-8,11-14,17-20H2,(H,32,36)(H,37,38)(H,39,40)(H,41,42)(H2,33,34,43);1-2,4-5,7-8,12-13H,3,6,9-11,14-16H2;1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,21,22)/t23-,24-;;/m0../s1
InChIKeySCNDHGUHNJFZOI-WLKYSPGFSA-N
XLogP7.00
TPSA370.17 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001296.49
LogP ≤ 57.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 140660047
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
CID 135128759
2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 91190084
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
(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-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
(2S)-2-[[(1S)-5-[[(E)-10-[[(1S)-5-[bis(quinolin-2-ylmethyl)amino]-1-carboxypentyl]amino]-10-oxodec-2-en-3-yl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 70877053

Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate?
The IUPAC name of 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate (CID 160796568) is 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate.
What is the SMILES notation for 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate?
The canonical SMILES for 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate is O=C(CCCCN(Cc1ccccn1)Cc1ccccn1)ON1C(=O)CCC1=O.O=C(O)CCCCN(Cc1ccccn1)Cc1ccccn1.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O.
What is the InChIKey of 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate?
The InChIKey is SCNDHGUHNJFZOI-WLKYSPGFSA-N. The full InChI is InChI=1S/C29H40N6O8.C21H24N4O4.C17H21N3O2/c36-25(12-4-8-18-35(19-21-9-1-5-15-30-21)20-22-10-2-6-16-31-22)32-17-7-3-11-23(27(39)40)33-29(43)34-24(28(41)42)13-14-26(37)38;26-19-10-11-20(27)25(19)29-21(28)9-3-6-14-24(15-17-7-1-4-12-22-17)16-18-8-2-5-13-23-18;21-17(22)9-3-6-12-20(13-15-7-1-4-10-18-15)14-16-8-2-5-11-19-16/h1-2,5-6,9-10,15-16,23-24H,3-4,7-8,11-14,17-20H2,(H,32,36)(H,37,38)(H,39,40)(H,41,42)(H2,33,34,43);1-2,4-5,7-8,12-13H,3,6,9-11,14-16H2;1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,21,22)/t23-,24-;;/m0../s1.
What are the key properties of 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate?
5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate has a molecular weight of 1296.49 g/mol, XLogP of 7.00, 40 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate is sourced from PubChem (CID 160796568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).