4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid

C32H43FN4O6 — CID 177377851

IUPAC4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid
SMILESCCN(CC1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C32H43FN4O6/c1-4-34(22-24-16-19-35(20-17-24)27-14-15-28(32(40)41)29(21-27)37(42)43)30(38)9-7-5-6-8-18-36(23(2)3)31(39)25-10-12-26(33)13-11-25/h10-15,21,23-24H,4-9,16-20,22H2,1-3H3,(H,40,41)
InChIKeyGPAMPNRZCMBPFV-UHFFFAOYSA-N
MW598.72 g/mol
LogP6.00
Rot. Bonds15

About 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid

4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid (PubChem CID 177377851) has the molecular formula C32H43FN4O6 and a molecular weight of 598.72 g/mol. Its IUPAC name is 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid
PubChem CID177377851
Molecular FormulaC32H43FN4O6
Molecular Weight598.72 g/mol
Exact Mass598.32
IUPAC Name4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid
SMILESCCN(CC1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C32H43FN4O6/c1-4-34(22-24-16-19-35(20-17-24)27-14-15-28(32(40)41)29(21-27)37(42)43)30(38)9-7-5-6-8-18-36(23(2)3)31(39)25-10-12-26(33)13-11-25/h10-15,21,23-24H,4-9,16-20,22H2,1-3H3,(H,40,41)
InChIKeyGPAMPNRZCMBPFV-UHFFFAOYSA-N
XLogP6.00
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid?
The IUPAC name of 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid (CID 177377851) is 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid is CCN(CC1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid?
The InChIKey is GPAMPNRZCMBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN4O6/c1-4-34(22-24-16-19-35(20-17-24)27-14-15-28(32(40)41)29(21-27)37(42)43)30(38)9-7-5-6-8-18-36(23(2)3)31(39)25-10-12-26(33)13-11-25/h10-15,21,23-24H,4-9,16-20,22H2,1-3H3,(H,40,41).
What are the key properties of 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid?
4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid has a molecular weight of 598.72 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 177377851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).