4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid

C41H64N4O21 — CID 146988313

IUPAC4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid
SMILESCNC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C41H64N4O21/c1-42-38(14-2-26(46)43-39(17-5-29(49)50,18-6-30(51)52)19-7-31(53)54,15-3-27(47)44-40(20-8-32(55)56,21-9-33(57)58)22-10-34(59)60)16-4-28(48)45-41(23-11-35(61)62,24-12-36(63)64)25-13-37(65)66/h42H,2-25H2,1H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyAPRVAWFFDAJHRZ-UHFFFAOYSA-N
MW948.97 g/mol
LogP1.63
Rot. Bonds40

About 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid

4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid (PubChem CID 146988313) has the molecular formula C41H64N4O21 and a molecular weight of 948.97 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid
PubChem CID146988313
Molecular FormulaC41H64N4O21
Molecular Weight948.97 g/mol
Exact Mass948.41
IUPAC Name4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid
SMILESCNC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C41H64N4O21/c1-42-38(14-2-26(46)43-39(17-5-29(49)50,18-6-30(51)52)19-7-31(53)54,15-3-27(47)44-40(20-8-32(55)56,21-9-33(57)58)22-10-34(59)60)16-4-28(48)45-41(23-11-35(61)62,24-12-36(63)64)25-13-37(65)66/h42H,2-25H2,1H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyAPRVAWFFDAJHRZ-UHFFFAOYSA-N
XLogP1.63
TPSA435.03 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.97
LogP ≤ 51.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid with MolForge

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Related Compounds

4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxoheptan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 163520241
4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
CID 118343562
4-[[4-amino-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 90442116
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
CID 18915907
4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid
CID 155428391
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
4-(carboxymethyl)-4-(methylamino)octanedioic acid
CID 155261076
[4-amino-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]-tris(2-carboxyethyl)azanium
CID 140799000
4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid
CID 118885779
4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
CID 10880301
4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid
CID 101425925

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid (CID 146988313) is 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid is CNC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid?
The InChIKey is APRVAWFFDAJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O21/c1-42-38(14-2-26(46)43-39(17-5-29(49)50,18-6-30(51)52)19-7-31(53)54,15-3-27(47)44-40(20-8-32(55)56,21-9-33(57)58)22-10-34(59)60)16-4-28(48)45-41(23-11-35(61)62,24-12-36(63)64)25-13-37(65)66/h42H,2-25H2,1H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid?
4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid has a molecular weight of 948.97 g/mol, XLogP of 1.63, 40 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid is sourced from PubChem (CID 146988313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).