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

C27H29FN6O4 — CID 1144045

IUPAC(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H29FN6O4/c1-18-9-14-23(38-18)26-30-32-34(31-26)17-24(35)33(16-22-8-5-15-37-22)25(19-10-12-20(28)13-11-19)27(36)29-21-6-3-2-4-7-21/h5,8-15,21,25H,2-4,6-7,16-17H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyOEXXBTOGVQMMPL-VWLOTQADSA-N
MW520.57 g/mol
LogP4.19
Rot. Bonds9

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

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide (PubChem CID 1144045) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
PubChem CID1144045
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H29FN6O4/c1-18-9-14-23(38-18)26-30-32-34(31-26)17-24(35)33(16-22-8-5-15-37-22)25(19-10-12-20(28)13-11-19)27(36)29-21-6-3-2-4-7-21/h5,8-15,21,25H,2-4,6-7,16-17H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyOEXXBTOGVQMMPL-VWLOTQADSA-N
XLogP4.19
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide (CID 1144045) is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1.
What is the InChIKey of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide?
The InChIKey is OEXXBTOGVQMMPL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-18-9-14-23(38-18)26-30-32-34(31-26)17-24(35)33(16-22-8-5-15-37-22)25(19-10-12-20(28)13-11-19)27(36)29-21-6-3-2-4-7-21/h5,8-15,21,25H,2-4,6-7,16-17H2,1H3,(H,29,36)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide?
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide has a molecular weight of 520.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide is sourced from PubChem (CID 1144045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).