1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide

C31H58F2N8O2 — CID 138645966

IUPAC1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide
SMILESCC(NCC(F)CCC1CCCCC1)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)NC2CCN(C)C2)CC1)C(N)N
InChIInChI=1S/C31H58F2N8O2/c1-20(37-16-23(32)9-8-21-6-4-3-5-7-21)27(29(34)35)31(43)39-26-18-36-17-25(33)28(26)41-14-10-22(11-15-41)30(42)38-24-12-13-40(2)19-24/h20-29,36-37H,3-19,34-35H2,1-2H3,(H,38,42)(H,39,43)
InChIKeyIVXPVZBGRQBOIH-UHFFFAOYSA-N
MW612.86 g/mol
LogP0.85
Rot. Bonds13

About 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide

1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide (PubChem CID 138645966) has the molecular formula C31H58F2N8O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide
PubChem CID138645966
Molecular FormulaC31H58F2N8O2
Molecular Weight612.86 g/mol
Exact Mass612.47
IUPAC Name1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide
SMILESCC(NCC(F)CCC1CCCCC1)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)NC2CCN(C)C2)CC1)C(N)N
InChIInChI=1S/C31H58F2N8O2/c1-20(37-16-23(32)9-8-21-6-4-3-5-7-21)27(29(34)35)31(43)39-26-18-36-17-25(33)28(26)41-14-10-22(11-15-41)30(42)38-24-12-13-40(2)19-24/h20-29,36-37H,3-19,34-35H2,1-2H3,(H,38,42)(H,39,43)
InChIKeyIVXPVZBGRQBOIH-UHFFFAOYSA-N
XLogP0.85
TPSA140.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide (CID 138645966) is 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide is CC(NCC(F)CCC1CCCCC1)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)NC2CCN(C)C2)CC1)C(N)N.
What is the InChIKey of 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?
The InChIKey is IVXPVZBGRQBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58F2N8O2/c1-20(37-16-23(32)9-8-21-6-4-3-5-7-21)27(29(34)35)31(43)39-26-18-36-17-25(33)28(26)41-14-10-22(11-15-41)30(42)38-24-12-13-40(2)19-24/h20-29,36-37H,3-19,34-35H2,1-2H3,(H,38,42)(H,39,43).
What are the key properties of 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?
1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide has a molecular weight of 612.86 g/mol, XLogP of 0.85, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(4-cyclohexyl-2-fluorobutyl)amino]-2-(diaminomethyl)butanoyl]amino]-5-fluoropiperidin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 138645966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).