4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid

C40H59N3O23 — CID 59801480

IUPAC4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C40H59N3O23/c44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58/h1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyMWRORSVZFMLZSB-UHFFFAOYSA-N
MW949.91 g/mol
LogP2.39
Rot. Bonds40

About 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid

4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid (PubChem CID 59801480) has the molecular formula C40H59N3O23 and a molecular weight of 949.91 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid
PubChem CID59801480
Molecular FormulaC40H59N3O23
Molecular Weight949.91 g/mol
Exact Mass949.35
IUPAC Name4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C40H59N3O23/c44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58/h1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyMWRORSVZFMLZSB-UHFFFAOYSA-N
XLogP2.39
TPSA454.11 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.91
LogP ≤ 52.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid (CID 59801480) is 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
The InChIKey is MWRORSVZFMLZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N3O23/c44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58/h1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid has a molecular weight of 949.91 g/mol, XLogP of 2.39, 40 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid is sourced from PubChem (CID 59801480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).