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

C32H45FN4O4 — CID 177377852

IUPAC2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid
SMILESCCN(CC1CCN(c2ccc(C(=O)O)c(N)c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C32H45FN4O4/c1-4-35(22-24-16-19-36(20-17-24)27-14-15-28(32(40)41)29(34)21-27)30(38)9-7-5-6-8-18-37(23(2)3)31(39)25-10-12-26(33)13-11-25/h10-15,21,23-24H,4-9,16-20,22,34H2,1-3H3,(H,40,41)
InChIKeyRZJRPNZMKMLWAI-UHFFFAOYSA-N
MW568.73 g/mol
LogP5.67
Rot. Bonds14

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

2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid (PubChem CID 177377852) has the molecular formula C32H45FN4O4 and a molecular weight of 568.73 g/mol. Its IUPAC name is 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid
PubChem CID177377852
Molecular FormulaC32H45FN4O4
Molecular Weight568.73 g/mol
Exact Mass568.34
IUPAC Name2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid
SMILESCCN(CC1CCN(c2ccc(C(=O)O)c(N)c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C32H45FN4O4/c1-4-35(22-24-16-19-36(20-17-24)27-14-15-28(32(40)41)29(34)21-27)30(38)9-7-5-6-8-18-37(23(2)3)31(39)25-10-12-26(33)13-11-25/h10-15,21,23-24H,4-9,16-20,22,34H2,1-3H3,(H,40,41)
InChIKeyRZJRPNZMKMLWAI-UHFFFAOYSA-N
XLogP5.67
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid (CID 177377852) is 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid is CCN(CC1CCN(c2ccc(C(=O)O)c(N)c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is RZJRPNZMKMLWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN4O4/c1-4-35(22-24-16-19-36(20-17-24)27-14-15-28(32(40)41)29(34)21-27)30(38)9-7-5-6-8-18-37(23(2)3)31(39)25-10-12-26(33)13-11-25/h10-15,21,23-24H,4-9,16-20,22,34H2,1-3H3,(H,40,41).
What are the key properties of 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid?
2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 568.73 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 177377852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).