(2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide

C27H33FN6O3 — CID 1142636

IUPAC(2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H33FN6O3/c1-18-11-16-23(37-18)26-30-32-33(31-26)17-24(35)34(22-9-3-2-4-10-22)25(19-12-14-20(28)15-13-19)27(36)29-21-7-5-6-8-21/h11-16,21-22,25H,2-10,17H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyVJGCUXZWILRXSO-VWLOTQADSA-N
MW508.60 g/mol
LogP4.34
Rot. Bonds8

About (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide

(2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide (PubChem CID 1142636) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
PubChem CID1142636
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name(2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H33FN6O3/c1-18-11-16-23(37-18)26-30-32-33(31-26)17-24(35)34(22-9-3-2-4-10-22)25(19-12-14-20(28)15-13-19)27(36)29-21-7-5-6-8-21/h11-16,21-22,25H,2-10,17H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyVJGCUXZWILRXSO-VWLOTQADSA-N
XLogP4.34
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide (CID 1142636) is (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1.
What is the InChIKey of (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
The InChIKey is VJGCUXZWILRXSO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-18-11-16-23(37-18)26-30-32-33(31-26)17-24(35)34(22-9-3-2-4-10-22)25(19-12-14-20(28)15-13-19)27(36)29-21-7-5-6-8-21/h11-16,21-22,25H,2-10,17H2,1H3,(H,29,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
(2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide has a molecular weight of 508.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclohexyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1142636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).