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

C34H54N6O13 — CID 67144060

IUPAC2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-(carboxymethyl)-3H-pyrrol-2-yl]methyl-methylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCN(CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1=NC=CC1CC(=O)O
InChIInChI=1S/C34H54N6O13/c1-40(21-26-22(16-18-35-26)20-30(45)46)19-9-7-11-23(31(47)48)37-28(42)13-5-3-2-4-12-27(41)36-17-8-6-10-24(32(49)50)38-34(53)39-25(33(51)52)14-15-29(43)44/h16,18,22-25H,2-15,17,19-21H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,38,39,53)
InChIKeyPNGJOOPXIBWPBW-UHFFFAOYSA-N
MW754.83 g/mol
LogP1.41
Rot. Bonds30

About 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

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 (PubChem CID 67144060) has the molecular formula C34H54N6O13 and a molecular weight of 754.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-(carboxymethyl)-3H-pyrrol-2-yl]methyl-methylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID67144060
Molecular FormulaC34H54N6O13
Molecular Weight754.83 g/mol
Exact Mass754.37
IUPAC Name2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-(carboxymethyl)-3H-pyrrol-2-yl]methyl-methylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCN(CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1=NC=CC1CC(=O)O
InChIInChI=1S/C34H54N6O13/c1-40(21-26-22(16-18-35-26)20-30(45)46)19-9-7-11-23(31(47)48)37-28(42)13-5-3-2-4-12-27(41)36-17-8-6-10-24(32(49)50)38-34(53)39-25(33(51)52)14-15-29(43)44/h16,18,22-25H,2-15,17,19-21H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,38,39,53)
InChIKeyPNGJOOPXIBWPBW-UHFFFAOYSA-N
XLogP1.41
TPSA301.43 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 51.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 158476074
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-[[1-carboxy-5-[[8-[[1-(4-formamidobutylamino)-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175746026
(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 161462159
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-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843664
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
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1=NC=CC1CC(=O)O.
What is the InChIKey of 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?
The InChIKey is PNGJOOPXIBWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N6O13/c1-40(21-26-22(16-18-35-26)20-30(45)46)19-9-7-11-23(31(47)48)37-28(42)13-5-3-2-4-12-27(41)36-17-8-6-10-24(32(49)50)38-34(53)39-25(33(51)52)14-15-29(43)44/h16,18,22-25H,2-15,17,19-21H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,38,39,53).
What are the key properties of 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?
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 has a molecular weight of 754.83 g/mol, XLogP of 1.41, 30 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67144060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).