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-nitro-7-oxoheptanoyl]amino]heptanedioic acid

C40H60N4O23 — CID 56973043

IUPAC4-(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-nitro-7-oxoheptanoyl]amino]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(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/C40H60N4O23/c45-25(41-37(13-4-28(48)49,14-5-29(50)51)15-6-30(52)53)1-22-40(44(66)67,23-2-26(46)42-38(16-7-31(54)55,17-8-32(56)57)18-9-33(58)59)24-3-27(47)43-39(19-10-34(60)61,20-11-35(62)63)21-12-36(64)65/h1-24H2,(H,41,45)(H,42,46)(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)
InChIKeyQIRREEFWTCGFMR-UHFFFAOYSA-N
MW964.92 g/mol
LogP1.69
Rot. Bonds40

About 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid

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-nitro-7-oxoheptanoyl]amino]heptanedioic acid (PubChem CID 56973043) has the molecular formula C40H60N4O23 and a molecular weight of 964.92 g/mol. Its IUPAC name is 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name4-(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-nitro-7-oxoheptanoyl]amino]heptanedioic acid
PubChem CID56973043
Molecular FormulaC40H60N4O23
Molecular Weight964.92 g/mol
Exact Mass964.36
IUPAC Name4-(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-nitro-7-oxoheptanoyl]amino]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(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/C40H60N4O23/c45-25(41-37(13-4-28(48)49,14-5-29(50)51)15-6-30(52)53)1-22-40(44(66)67,23-2-26(46)42-38(16-7-31(54)55,17-8-32(56)57)18-9-33(58)59)24-3-27(47)43-39(19-10-34(60)61,20-11-35(62)63)21-12-36(64)65/h1-24H2,(H,41,45)(H,42,46)(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)
InChIKeyQIRREEFWTCGFMR-UHFFFAOYSA-N
XLogP1.69
TPSA466.14 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.92
LogP ≤ 51.69
H-Bond Donors ≤ 512
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-[[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-nitro-7-oxoheptanoyl]amino]heptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid?
The IUPAC name of 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid (CID 56973043) is 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid.
What is the SMILES notation for 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid?
The canonical SMILES for 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(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-(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-nitro-7-oxoheptanoyl]amino]heptanedioic acid?
The InChIKey is QIRREEFWTCGFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O23/c45-25(41-37(13-4-28(48)49,14-5-29(50)51)15-6-30(52)53)1-22-40(44(66)67,23-2-26(46)42-38(16-7-31(54)55,17-8-32(56)57)18-9-33(58)59)24-3-27(47)43-39(19-10-34(60)61,20-11-35(62)63)21-12-36(64)65/h1-24H2,(H,41,45)(H,42,46)(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-(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-nitro-7-oxoheptanoyl]amino]heptanedioic acid?
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-nitro-7-oxoheptanoyl]amino]heptanedioic acid has a molecular weight of 964.92 g/mol, XLogP of 1.69, 40 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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-nitro-7-oxoheptanoyl]amino]heptanedioic acid is sourced from PubChem (CID 56973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).