(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

C48H63N7O10 — CID 70877053

IUPAC(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
SMILESC/C=C(\CCCCCCC(=O)N[C@@H](CCCCN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1)C(=O)O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C48H63N7O10/c1-2-35(49-29-13-11-20-41(46(61)62)53-48(65)54-42(47(63)64)27-28-44(57)58)17-5-3-4-6-22-43(56)52-40(45(59)60)21-12-14-30-55(31-36-25-23-33-15-7-9-18-38(33)50-36)32-37-26-24-34-16-8-10-19-39(34)51-37/h2,7-10,15-16,18-19,23-26,40-42,49H,3-6,11-14,17,20-22,27-32H2,1H3,(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,53,54,65)/b35-2+/t40-,41-,42-/m0/s1
InChIKeyWFMDQXZEWQTICK-OIUNRYDPSA-N
MW898.07 g/mol
LogP6.60
Rot. Bonds31

About (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

(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 (PubChem CID 70877053) has the molecular formula C48H63N7O10 and a molecular weight of 898.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70877053
Molecular FormulaC48H63N7O10
Molecular Weight898.07 g/mol
Exact Mass897.46
IUPAC Name(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
SMILESC/C=C(\CCCCCCC(=O)N[C@@H](CCCCN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1)C(=O)O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C48H63N7O10/c1-2-35(49-29-13-11-20-41(46(61)62)53-48(65)54-42(47(63)64)27-28-44(57)58)17-5-3-4-6-22-43(56)52-40(45(59)60)21-12-14-30-55(31-36-25-23-33-15-7-9-18-38(33)50-36)32-37-26-24-34-16-8-10-19-39(34)51-37/h2,7-10,15-16,18-19,23-26,40-42,49H,3-6,11-14,17,20-22,27-32H2,1H3,(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,53,54,65)/b35-2+/t40-,41-,42-/m0/s1
InChIKeyWFMDQXZEWQTICK-OIUNRYDPSA-N
XLogP6.60
TPSA260.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.07
LogP ≤ 56.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
(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-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
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
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-(carboxymethyl)-3H-pyrrol-2-yl]methyl-methylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 67144060
(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843664
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(\CCCCCCC(=O)N[C@@H](CCCCN(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1)C(=O)O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is WFMDQXZEWQTICK-OIUNRYDPSA-N. The full InChI is InChI=1S/C48H63N7O10/c1-2-35(49-29-13-11-20-41(46(61)62)53-48(65)54-42(47(63)64)27-28-44(57)58)17-5-3-4-6-22-43(56)52-40(45(59)60)21-12-14-30-55(31-36-25-23-33-15-7-9-18-38(33)50-36)32-37-26-24-34-16-8-10-19-39(34)51-37/h2,7-10,15-16,18-19,23-26,40-42,49H,3-6,11-14,17,20-22,27-32H2,1H3,(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,53,54,65)/b35-2+/t40-,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 898.07 g/mol, XLogP of 6.60, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70877053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).