4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid

C44H63N9O16S — CID 140614922

IUPAC4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid
SMILESCN(CCCN(Cc1nccn1CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)Cc1nccn1CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCc1ccc(NS(=O)O)cc1
InChIInChI=1S/C44H63N9O16S/c1-50(24-13-31-3-5-32(6-4-31)49-70(68)69)22-2-23-51(27-33-45-20-25-52(33)29-35(54)47-43(14-7-37(56)57,15-8-38(58)59)16-9-39(60)61)28-34-46-21-26-53(34)30-36(55)48-44(17-10-40(62)63,18-11-41(64)65)19-12-42(66)67/h3-6,20-21,25-26,49H,2,7-19,22-24,27-30H2,1H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyOZZOGORNTKJSHD-UHFFFAOYSA-N
MW1006.10 g/mol
LogP2.09
Rot. Bonds37

About 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid

4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid (PubChem CID 140614922) has the molecular formula C44H63N9O16S and a molecular weight of 1006.10 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid
PubChem CID140614922
Molecular FormulaC44H63N9O16S
Molecular Weight1006.10 g/mol
Exact Mass1005.41
IUPAC Name4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid
SMILESCN(CCCN(Cc1nccn1CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)Cc1nccn1CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCc1ccc(NS(=O)O)cc1
InChIInChI=1S/C44H63N9O16S/c1-50(24-13-31-3-5-32(6-4-31)49-70(68)69)22-2-23-51(27-33-45-20-25-52(33)29-35(54)47-43(14-7-37(56)57,15-8-38(58)59)16-9-39(60)61)28-34-46-21-26-53(34)30-36(55)48-44(17-10-40(62)63,18-11-41(64)65)19-12-42(66)67/h3-6,20-21,25-26,49H,2,7-19,22-24,27-30H2,1H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyOZZOGORNTKJSHD-UHFFFAOYSA-N
XLogP2.09
TPSA373.45 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.10
LogP ≤ 52.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid (CID 140614922) is 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid is CN(CCCN(Cc1nccn1CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)Cc1nccn1CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCc1ccc(NS(=O)O)cc1.
What is the InChIKey of 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid?
The InChIKey is OZZOGORNTKJSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N9O16S/c1-50(24-13-31-3-5-32(6-4-31)49-70(68)69)22-2-23-51(27-33-45-20-25-52(33)29-35(54)47-43(14-7-37(56)57,15-8-38(58)59)16-9-39(60)61)28-34-46-21-26-53(34)30-36(55)48-44(17-10-40(62)63,18-11-41(64)65)19-12-42(66)67/h3-6,20-21,25-26,49H,2,7-19,22-24,27-30H2,1H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69).
What are the key properties of 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid?
4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid has a molecular weight of 1006.10 g/mol, XLogP of 2.09, 37 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[[2-[2-[[[1-[2-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[3-[methyl-[2-[4-(sulfinoamino)phenyl]ethyl]amino]propyl]amino]methyl]imidazol-1-yl]acetyl]amino]heptanedioic acid is sourced from PubChem (CID 140614922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).