(2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide

C26H32ClFN6O2 — CID 1144123

IUPAC(2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C(C)(C)C
InChIInChI=1S/C26H32ClFN6O2/c1-17(2)14-22(25(36)29-15-18-6-12-21(28)13-7-18)34(26(3,4)5)23(35)16-33-31-24(30-32-33)19-8-10-20(27)11-9-19/h6-13,17,22H,14-16H2,1-5H3,(H,29,36)/t22-/m1/s1
InChIKeyFZTPRHKIMLXIFS-JOCHJYFZSA-N
MW515.03 g/mol
LogP4.49
Rot. Bonds9

About (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide

(2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide (PubChem CID 1144123) has the molecular formula C26H32ClFN6O2 and a molecular weight of 515.03 g/mol. Its IUPAC name is (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
PubChem CID1144123
Molecular FormulaC26H32ClFN6O2
Molecular Weight515.03 g/mol
Exact Mass514.23
IUPAC Name(2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C(C)(C)C
InChIInChI=1S/C26H32ClFN6O2/c1-17(2)14-22(25(36)29-15-18-6-12-21(28)13-7-18)34(26(3,4)5)23(35)16-33-31-24(30-32-33)19-8-10-20(27)11-9-19/h6-13,17,22H,14-16H2,1-5H3,(H,29,36)/t22-/m1/s1
InChIKeyFZTPRHKIMLXIFS-JOCHJYFZSA-N
XLogP4.49
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide (CID 1144123) is (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide is CC(C)C[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C(C)(C)C.
What is the InChIKey of (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
The InChIKey is FZTPRHKIMLXIFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32ClFN6O2/c1-17(2)14-22(25(36)29-15-18-6-12-21(28)13-7-18)34(26(3,4)5)23(35)16-33-31-24(30-32-33)19-8-10-20(27)11-9-19/h6-13,17,22H,14-16H2,1-5H3,(H,29,36)/t22-/m1/s1.
What are the key properties of (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
(2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide has a molecular weight of 515.03 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[tert-butyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 1144123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).