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

C42H66N4O20 — CID 163520241

IUPAC4-[[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
SMILESCNC(CCC(=O)NC(CCC(C)=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/C42H66N4O20/c1-27(47)3-15-40(19-7-31(51)52,20-8-32(53)54)44-28(48)4-16-39(43-2,17-5-29(49)45-41(21-9-33(55)56,22-10-34(57)58)23-11-35(59)60)18-6-30(50)46-42(24-12-36(61)62,25-13-37(63)64)26-14-38(65)66/h43H,3-26H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyFGHMFCMTCBKUPG-UHFFFAOYSA-N
MW947.00 g/mol
LogP2.14
Rot. Bonds40

About 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

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 (PubChem CID 163520241) has the molecular formula C42H66N4O20 and a molecular weight of 947.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID163520241
Molecular FormulaC42H66N4O20
Molecular Weight947.00 g/mol
Exact Mass946.43
IUPAC Name4-[[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
SMILESCNC(CCC(=O)NC(CCC(C)=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/C42H66N4O20/c1-27(47)3-15-40(19-7-31(51)52,20-8-32(53)54)44-28(48)4-16-39(43-2,17-5-29(49)45-41(21-9-33(55)56,22-10-34(57)58)23-11-35(59)60)18-6-30(50)46-42(24-12-36(61)62,25-13-37(63)64)26-14-38(65)66/h43H,3-26H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyFGHMFCMTCBKUPG-UHFFFAOYSA-N
XLogP2.14
TPSA414.80 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.00
LogP ≤ 52.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
dicalcium;hydride;bis(4-oxopentanoic acid)
CID 174942614

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(CCC(=O)NC(CCC(C)=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-[[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?
The InChIKey is FGHMFCMTCBKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O20/c1-27(47)3-15-40(19-7-31(51)52,20-8-32(53)54)44-28(48)4-16-39(43-2,17-5-29(49)45-41(21-9-33(55)56,22-10-34(57)58)23-11-35(59)60)18-6-30(50)46-42(24-12-36(61)62,25-13-37(63)64)26-14-38(65)66/h43H,3-26H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)(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-[[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?
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 has a molecular weight of 947.00 g/mol, XLogP of 2.14, 40 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163520241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).