(2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide

C28H29FN6O4 — CID 1142698

IUPAC(2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C28H29FN6O4/c1-38-23-14-10-20(11-15-23)27-31-33-35(32-27)18-25(36)34(17-24-7-4-16-39-24)26(19-8-12-21(29)13-9-19)28(37)30-22-5-2-3-6-22/h4,7-16,22,26H,2-3,5-6,17-18H2,1H3,(H,30,37)/t26-/m1/s1
InChIKeyKVFTYYZSTQSXQL-AREMUKBSSA-N
MW532.58 g/mol
LogP3.91
Rot. Bonds10

About (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide

(2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (PubChem CID 1142698) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
PubChem CID1142698
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Name(2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C28H29FN6O4/c1-38-23-14-10-20(11-15-23)27-31-33-35(32-27)18-25(36)34(17-24-7-4-16-39-24)26(19-8-12-21(29)13-9-19)28(37)30-22-5-2-3-6-22/h4,7-16,22,26H,2-3,5-6,17-18H2,1H3,(H,30,37)/t26-/m1/s1
InChIKeyKVFTYYZSTQSXQL-AREMUKBSSA-N
XLogP3.91
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
The IUPAC name of (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (CID 1142698) is (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
The InChIKey is KVFTYYZSTQSXQL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-38-23-14-10-20(11-15-23)27-31-33-35(32-27)18-25(36)34(17-24-7-4-16-39-24)26(19-8-12-21(29)13-9-19)28(37)30-22-5-2-3-6-22/h4,7-16,22,26H,2-3,5-6,17-18H2,1H3,(H,30,37)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
(2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide has a molecular weight of 532.58 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is sourced from PubChem (CID 1142698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).