trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide

C26H30BrN5O2 — CID 158616696

About trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide (PubChem CID 158616696) has the molecular formula C26H30BrN5O2 and a molecular weight of 524.46 g/mol. Its IUPAC name is trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 158616696
• Molecular Formula: C26H30BrN5O2
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.16
• IUPAC Name: trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide
• SMILES: Cc1cc(Br)cc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](Cc3ccccc3)C2)c1-n1ncnn1
• InChI: InChI=1S/C26H30BrN5O2/c1-17-12-23(27)15-21(25(17)32-29-16-28-31-32)10-11-24(33)18(2)30-26(34)22-9-8-20(14-22)13-19-6-4-3-5-7-19/h3-7,12,15-16,18,20,22H,8-11,13-14H2,1-2H3,(H,30,34)/t18-,20-,22+/m0/s1
• InChIKey: DMEFVEVCJIOLLA-RCZSKKKRSA-N
• XLogP: 4.40
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide (CID 158616696) is trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide is Cc1cc(Br)cc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](Cc3ccccc3)C2)c1-n1ncnn1.

What is the InChIKey of trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide?

The InChIKey is DMEFVEVCJIOLLA-RCZSKKKRSA-N. The full InChI is InChI=1S/C26H30BrN5O2/c1-17-12-23(27)15-21(25(17)32-29-16-28-31-32)10-11-24(33)18(2)30-26(34)22-9-8-20(14-22)13-19-6-4-3-5-7-19/h3-7,12,15-16,18,20,22H,8-11,13-14H2,1-2H3,(H,30,34)/t18-,20-,22+/m0/s1.

What are the key properties of trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide?

trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 524.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-benzyl-N-[(2S)-5-[5-bromo-3-methyl-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158616696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).