4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid

C42H62N2O23 — CID 58402446

IUPAC4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)CC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C42H62N2O23/c45-27(25-39(13-4-30(48)49,14-5-31(50)51)15-6-32(52)53)1-22-42(44(66)67,23-2-28(46)26-40(16-7-33(54)55,17-8-34(56)57)18-9-35(58)59)24-3-29(47)43-41(19-10-36(60)61,20-11-37(62)63)21-12-38(64)65/h1-26H2,(H,43,47)(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)
InChIKeyKKTPKYLDQYYYIC-UHFFFAOYSA-N
MW962.95 g/mol
LogP3.87
Rot. Bonds42

About 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid

4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid (PubChem CID 58402446) has the molecular formula C42H62N2O23 and a molecular weight of 962.95 g/mol. Its IUPAC name is 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid.

Molecular Properties

Compound Name4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid
PubChem CID58402446
Molecular FormulaC42H62N2O23
Molecular Weight962.95 g/mol
Exact Mass962.37
IUPAC Name4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)CC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C42H62N2O23/c45-27(25-39(13-4-30(48)49,14-5-31(50)51)15-6-32(52)53)1-22-42(44(66)67,23-2-28(46)26-40(16-7-33(54)55,17-8-34(56)57)18-9-35(58)59)24-3-29(47)43-41(19-10-36(60)61,20-11-37(62)63)21-12-38(64)65/h1-26H2,(H,43,47)(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)
InChIKeyKKTPKYLDQYYYIC-UHFFFAOYSA-N
XLogP3.87
TPSA442.08 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.95
LogP ≤ 53.87
H-Bond Donors ≤ 510
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 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid?
The IUPAC name of 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid (CID 58402446) is 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid.
What is the SMILES notation for 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid?
The canonical SMILES for 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)CC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid?
The InChIKey is KKTPKYLDQYYYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2O23/c45-27(25-39(13-4-30(48)49,14-5-31(50)51)15-6-32(52)53)1-22-42(44(66)67,23-2-28(46)26-40(16-7-33(54)55,17-8-34(56)57)18-9-35(58)59)24-3-29(47)43-41(19-10-36(60)61,20-11-37(62)63)21-12-38(64)65/h1-26H2,(H,43,47)(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 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid?
4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid has a molecular weight of 962.95 g/mol, XLogP of 3.87, 42 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,14,14-tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid is sourced from PubChem (CID 58402446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).