[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

C39H61N4O21+ — CID 140799000

IUPAC[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
SMILESNC(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)[N+](CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C39H60N4O21/c40-37(15-3-27(46)43(22-10-34(59)60,23-11-35(61)62)24-12-36(63)64,13-1-25(44)41-38(16-4-28(47)48,17-5-29(49)50)18-6-30(51)52)14-2-26(45)42-39(19-7-31(53)54,20-8-32(55)56)21-9-33(57)58/h1-24,40H2,(H10-,41,42,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyWTADLNMMQLQTTP-UHFFFAOYSA-O
MW921.92 g/mol
LogP0.69
Rot. Bonds38

About [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

[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 (PubChem CID 140799000) has the molecular formula C39H61N4O21+ and a molecular weight of 921.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140799000
Molecular FormulaC39H61N4O21+
Molecular Weight921.92 g/mol
Exact Mass921.38
IUPAC Name[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
SMILESNC(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)[N+](CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C39H60N4O21/c40-37(15-3-27(46)43(22-10-34(59)60,23-11-35(61)62)24-12-36(63)64,13-1-25(44)41-38(16-4-28(47)48,17-5-29(49)50)18-6-30(51)52)14-2-26(45)42-39(19-7-31(53)54,20-8-32(55)56)21-9-33(57)58/h1-24,40H2,(H10-,41,42,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyWTADLNMMQLQTTP-UHFFFAOYSA-O
XLogP0.69
TPSA436.99 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.92
LogP ≤ 50.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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-[[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-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
CID 18915907
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
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-(hexanoylamino)heptanedioic acid
CID 102045445
4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid
CID 118885779
ditert-butyl 4-[[4-amino-7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-oxoheptyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 155179964
ditert-butyl 4-[[4-amino-7-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-4-[3-[[9,9-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 89417894
4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide
CID 58593439
4,4-diaminoheptanedioic acid
CID 158684867
4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
CID 118343562

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(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)[N+](CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of [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?
The InChIKey is WTADLNMMQLQTTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H60N4O21/c40-37(15-3-27(46)43(22-10-34(59)60,23-11-35(61)62)24-12-36(63)64,13-1-25(44)41-38(16-4-28(47)48,17-5-29(49)50)18-6-30(51)52)14-2-26(45)42-39(19-7-31(53)54,20-8-32(55)56)21-9-33(57)58/h1-24,40H2,(H10-,41,42,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 921.92 g/mol, XLogP of 0.69, 38 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140799000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).