3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide

C31H58FN7O2 — CID 138645962

IUPAC3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide
SMILESCC(NCC(F)CCC1CCCC1)C(C(=O)NC1CNCCC1C1CCN(C(=O)C2CCN(C)CC2)CC1)C(N)N
InChIInChI=1S/C31H58FN7O2/c1-21(36-19-25(32)8-7-22-5-3-4-6-22)28(29(33)34)30(40)37-27-20-35-14-9-26(27)23-12-17-39(18-13-23)31(41)24-10-15-38(2)16-11-24/h21-29,35-36H,3-20,33-34H2,1-2H3,(H,37,40)
InChIKeyODGLFCSSSQSUJO-UHFFFAOYSA-N
MW579.85 g/mol
LogP1.81
Rot. Bonds12

About 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide

3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide (PubChem CID 138645962) has the molecular formula C31H58FN7O2 and a molecular weight of 579.85 g/mol. Its IUPAC name is 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide
PubChem CID138645962
Molecular FormulaC31H58FN7O2
Molecular Weight579.85 g/mol
Exact Mass579.46
IUPAC Name3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide
SMILESCC(NCC(F)CCC1CCCC1)C(C(=O)NC1CNCCC1C1CCN(C(=O)C2CCN(C)CC2)CC1)C(N)N
InChIInChI=1S/C31H58FN7O2/c1-21(36-19-25(32)8-7-22-5-3-4-6-22)28(29(33)34)30(40)37-27-20-35-14-9-26(27)23-12-17-39(18-13-23)31(41)24-10-15-38(2)16-11-24/h21-29,35-36H,3-20,33-34H2,1-2H3,(H,37,40)
InChIKeyODGLFCSSSQSUJO-UHFFFAOYSA-N
XLogP1.81
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.85
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide?
The IUPAC name of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide (CID 138645962) is 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide.
What is the SMILES notation for 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide?
The canonical SMILES for 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide is CC(NCC(F)CCC1CCCC1)C(C(=O)NC1CNCCC1C1CCN(C(=O)C2CCN(C)CC2)CC1)C(N)N.
What is the InChIKey of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide?
The InChIKey is ODGLFCSSSQSUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58FN7O2/c1-21(36-19-25(32)8-7-22-5-3-4-6-22)28(29(33)34)30(40)37-27-20-35-14-9-26(27)23-12-17-39(18-13-23)31(41)24-10-15-38(2)16-11-24/h21-29,35-36H,3-20,33-34H2,1-2H3,(H,37,40).
What are the key properties of 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide?
3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide has a molecular weight of 579.85 g/mol, XLogP of 1.81, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentyl-2-fluorobutyl)amino]-2-(diaminomethyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 138645962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).