(2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide

C34H60F2N8O2 — CID 138645686

About (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide

(2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide (PubChem CID 138645686) has the molecular formula C34H60F2N8O2 and a molecular weight of 650.90 g/mol. Its IUPAC name is (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide.

Molecular Properties

• Compound Name: (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide
• PubChem CID: 138645686
• Molecular Formula: C34H60F2N8O2
• Molecular Weight: 650.90 g/mol
• Exact Mass: 650.48
• IUPAC Name: (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide
• SMILES: C=CNC(N)[C@@H](C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3CCC3)CC2)CC1)/C(=N/CC(F)CC)C(C)CCC
• InChI: InChI=1S/C34H60F2N8O2/c1-5-9-23(4)30(40-20-25(35)6-2)29(32(37)39-7-3)33(45)41-28-22-38-21-27(36)31(28)43-14-12-24(13-15-43)34(46)44-18-16-42(17-19-44)26-10-8-11-26/h7,23-29,31-32,38-39H,3,5-6,8-22,37H2,1-2,4H3,(H,41,45)/b40-30+/t23?,25?,27?,28?,29-,31?,32?/m0/s1
• InChIKey: VNXNSZVJCBHLBW-HPXPEODCSA-N
• XLogP: 2.45
• TPSA: 118.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.90
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide?

The IUPAC name of (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide (CID 138645686) is (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide.

What is the SMILES notation for (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide?

The canonical SMILES for (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide is C=CNC(N)[C@@H](C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3CCC3)CC2)CC1)/C(=N/CC(F)CC)C(C)CCC.

What is the InChIKey of (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide?

The InChIKey is VNXNSZVJCBHLBW-HPXPEODCSA-N. The full InChI is InChI=1S/C34H60F2N8O2/c1-5-9-23(4)30(40-20-25(35)6-2)29(32(37)39-7-3)33(45)41-28-22-38-21-27(36)31(28)43-14-12-24(13-15-43)34(46)44-18-16-42(17-19-44)26-10-8-11-26/h7,23-29,31-32,38-39H,3,5-6,8-22,37H2,1-2,4H3,(H,41,45)/b40-30+/t23?,25?,27?,28?,29-,31?,32?/m0/s1.

What are the key properties of (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide?

(2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide has a molecular weight of 650.90 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide is sourced from PubChem (CID 138645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).