3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide

C29H54F2N8O2 — CID 163483913

About 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide

3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide (PubChem CID 163483913) has the molecular formula C29H54F2N8O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide
• PubChem CID: 163483913
• Molecular Formula: C29H54F2N8O2
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.43
• IUPAC Name: 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide
• SMILES: CC(NCC(F)CCC1CCCC1)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCN(C)CC2=O)CC1)C(N)N
• InChI: InChI=1S/C29H54F2N8O2/c1-19(35-15-21(30)8-7-20-5-3-4-6-20)26(28(32)33)29(41)36-24-17-34-16-23(31)27(24)38-11-9-22(10-12-38)39-14-13-37(2)18-25(39)40/h19-24,26-28,34-35H,3-18,32-33H2,1-2H3,(H,36,41)
• InChIKey: CGWXLMDLYZRQLR-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide?

The IUPAC name of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide (CID 163483913) is 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide.

What is the SMILES notation for 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide?

The canonical SMILES for 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide is CC(NCC(F)CCC1CCCC1)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCN(C)CC2=O)CC1)C(N)N.

What is the InChIKey of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide?

The InChIKey is CGWXLMDLYZRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54F2N8O2/c1-19(35-15-21(30)8-7-20-5-3-4-6-20)26(28(32)33)29(41)36-24-17-34-16-23(31)27(24)38-11-9-22(10-12-38)39-14-13-37(2)18-25(39)40/h19-24,26-28,34-35H,3-18,32-33H2,1-2H3,(H,36,41).

What are the key properties of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide?

3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide has a molecular weight of 584.80 g/mol, XLogP of 0.17, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 163483913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).