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

C40H62N4O21 — CID 90442116

IUPAC4-[[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
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)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C40H62N4O21/c41-37(13-1-25(45)42-38(16-4-28(48)49,17-5-29(50)51)18-6-30(52)53,14-2-26(46)43-39(19-7-31(54)55,20-8-32(56)57)21-9-33(58)59)15-3-27(47)44-40(22-10-34(60)61,23-11-35(62)63)24-12-36(64)65/h1-24,41H2,(H,42,45)(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyNJDMHMSSCOHSSG-UHFFFAOYSA-N
MW934.94 g/mol
LogP1.37
Rot. Bonds39

About 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

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 (PubChem CID 90442116) has the molecular formula C40H62N4O21 and a molecular weight of 934.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID90442116
Molecular FormulaC40H62N4O21
Molecular Weight934.94 g/mol
Exact Mass934.39
IUPAC Name4-[[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
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)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C40H62N4O21/c41-37(13-1-25(45)42-38(16-4-28(48)49,17-5-29(50)51)18-6-30(52)53,14-2-26(46)43-39(19-7-31(54)55,20-8-32(56)57)21-9-33(58)59)15-3-27(47)44-40(22-10-34(60)61,23-11-35(62)63)24-12-36(64)65/h1-24,41H2,(H,42,45)(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyNJDMHMSSCOHSSG-UHFFFAOYSA-N
XLogP1.37
TPSA449.02 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.94
LogP ≤ 51.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

[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-[[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
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
4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid
CID 118885779
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is NJDMHMSSCOHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O21/c41-37(13-1-25(45)42-38(16-4-28(48)49,17-5-29(50)51)18-6-30(52)53,14-2-26(46)43-39(19-7-31(54)55,20-8-32(56)57)21-9-33(58)59)15-3-27(47)44-40(22-10-34(60)61,23-11-35(62)63)24-12-36(64)65/h1-24,41H2,(H,42,45)(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 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?
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 has a molecular weight of 934.94 g/mol, XLogP of 1.37, 39 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90442116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).